CAS RN: 14755-02-3
CAS Name: (E)-3-(3-hydroxyphenyl)-2-propenoic acid
OPENEYE Name: (E)-3-(3-hydroxyphenyl)prop-2-enoic acid
IUPAC Name: (E)-3-(3-hydroxyphenyl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(3-hydroxyphenyl)prop-2-enoic acid
MOLECULAR FORMULA: C9H8O3
MOLECULAR WEIGHT: 164.15802
SMILES: C1=CC(=CC(=C1)O)/C=C/C(=O)O
Structure:
CAS RN: 614-60-8
CAS Name: (E)-3-(2-hydroxyphenyl)-2-propenoic acid
OPENEYE Name: (E)-3-(2-hydroxyphenyl)prop-2-enoic acid
IUPAC Name: (E)-3-(2-hydroxyphenyl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(2-hydroxyphenyl)prop-2-enoic acid
MOLECULAR FORMULA: C9H8O3
MOLECULAR WEIGHT: 164.15802
SMILES: C1=CC=C(C(=C1)/C=C/C(=O)O)O
Structure:
CAS RN: 1129-89-1
CAS Name: cyclododecene
OPENEYE Name: cyclododecene
IUPAC Name: cyclododecene
SYSTEMATIC NAME: cyclododecene
MOLECULAR FORMULA: C12H22
MOLECULAR WEIGHT: 166.30308
SMILES: C1CCCCC/C=C\CCCC1
Structure:
CAS RN: 1501-82-2
CAS Name: cyclododecene
OPENEYE Name: cyclododecene
IUPAC Name: cyclododecene
SYSTEMATIC NAME: cyclododecene
MOLECULAR FORMULA: C12H22
MOLECULAR WEIGHT: 166.30308
SMILES: C1CCCCC/C=C\CCCC1
Structure:
CAS RN: 29576-14-5
CAS Name: (E)-1-bromo-2-butene
OPENEYE Name: (E)-1-bromobut-2-ene
IUPAC Name: (E)-1-bromobut-2-ene
SYSTEMATIC NAME: (E)-1-bromanylbut-2-ene
MOLECULAR FORMULA: C4H7Br
MOLECULAR WEIGHT: 135.00238
SMILES: C/C=C/CBr
Structure:
CAS RN: 5655-61-8
CAS Name: acetic acid [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester
OPENEYE Name: [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] acetate
IUPAC Name: [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate
SYSTEMATIC NAME: [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ethanoate
MOLECULAR FORMULA: C12H20O2
MOLECULAR WEIGHT: 196.286
SMILES: CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C
Structure:
CAS RN: 57203-01-7
CAS Name: [(2S)-2-oxolanyl]methanol
OPENEYE Name: [(2S)-tetrahydrofuran-2-yl]methanol
IUPAC Name: [(2S)-oxolan-2-yl]methanol
SYSTEMATIC NAME: [(2S)-oxolan-2-yl]methanol
MOLECULAR FORMULA: C5H10O2
MOLECULAR WEIGHT: 102.1317
SMILES: C1C[C@H](OC1)CO
Structure:
CAS RN: 2286-29-5
CAS Name: (E)-2-cyano-3-(4-methoxyphenyl)-2-propenoic acid ethyl ester
OPENEYE Name: ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name: ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SYSTEMATIC NAME: ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
MOLECULAR FORMULA: C13H13NO3
MOLECULAR WEIGHT: 231.24722
SMILES: CCOC(=O)/C(=C/C1=CC=C(C=C1)OC)/C#N
Structure:
CAS RN: 16930-96-4
CAS Name: (E)-2-methyl-2-butenoic acid hexyl ester
OPENEYE Name: hexyl (E)-2-methylbut-2-enoate
IUPAC Name: hexyl (E)-2-methylbut-2-enoate
SYSTEMATIC NAME: hexyl (E)-2-methylbut-2-enoate
MOLECULAR FORMULA: C11H20O2
MOLECULAR WEIGHT: 184.2753
SMILES: CCCCCCOC(=O)/C(=C/C)/C
Structure:
CAS RN: 65652-33-7
CAS Name: (E)-2-methyl-2-butenoic acid hexyl ester
OPENEYE Name: hexyl (E)-2-methylbut-2-enoate
IUPAC Name: hexyl (E)-2-methylbut-2-enoate
SYSTEMATIC NAME: hexyl (E)-2-methylbut-2-enoate
MOLECULAR FORMULA: C11H20O2
MOLECULAR WEIGHT: 184.2753
SMILES: CCCCCCOC(=O)/C(=C/C)/C
Structure:
CAS RN: 103-26-4
CAS Name: (E)-3-phenyl-2-propenoic acid methyl ester
OPENEYE Name: methyl (E)-3-phenylprop-2-enoate
IUPAC Name: methyl (E)-3-phenylprop-2-enoate
SYSTEMATIC NAME: methyl (E)-3-phenylprop-2-enoate
MOLECULAR FORMULA: C10H10O2
MOLECULAR WEIGHT: 162.1852
SMILES: COC(=O)/C=C/C1=CC=CC=C1
Structure:
CAS RN: 1754-62-7
CAS Name: (E)-3-phenyl-2-propenoic acid methyl ester
OPENEYE Name: methyl (E)-3-phenylprop-2-enoate
IUPAC Name: methyl (E)-3-phenylprop-2-enoate
SYSTEMATIC NAME: methyl (E)-3-phenylprop-2-enoate
MOLECULAR FORMULA: C10H10O2
MOLECULAR WEIGHT: 162.1852
SMILES: COC(=O)/C=C/C1=CC=CC=C1
Structure:
CAS RN: 103677-76-5
CAS Name: (E)-3-phenyl-2-propenoic acid methyl ester
OPENEYE Name: methyl (E)-3-phenylprop-2-enoate
IUPAC Name: methyl (E)-3-phenylprop-2-enoate
SYSTEMATIC NAME: methyl (E)-3-phenylprop-2-enoate
MOLECULAR FORMULA: C10H10O2
MOLECULAR WEIGHT: 162.1852
SMILES: COC(=O)/C=C/C1=CC=CC=C1
Structure:
CAS RN: 403649-70-7
CAS Name: (E)-3-phenyl-2-propenoic acid methyl ester
OPENEYE Name: methyl (E)-3-phenylprop-2-enoate
IUPAC Name: methyl (E)-3-phenylprop-2-enoate
SYSTEMATIC NAME: methyl (E)-3-phenylprop-2-enoate
MOLECULAR FORMULA: C10H10O2
MOLECULAR WEIGHT: 162.1852
SMILES: COC(=O)/C=C/C1=CC=CC=C1
Structure:
CAS RN: 112-79-8
CAS Name: (E)-9-octadecenoic acid
OPENEYE Name: (E)-octadec-9-enoic acid
IUPAC Name: (E)-octadec-9-enoic acid
SYSTEMATIC NAME: (E)-octadec-9-enoic acid
MOLECULAR FORMULA: C18H34O2
MOLECULAR WEIGHT: 282.46136
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O
Structure:
CAS RN: 1120-45-2
CAS Name: (E)-9-octadecenoic acid
OPENEYE Name: (E)-octadec-9-enoic acid
IUPAC Name: (E)-octadec-9-enoic acid
SYSTEMATIC NAME: (E)-octadec-9-enoic acid
MOLECULAR FORMULA: C18H34O2
MOLECULAR WEIGHT: 282.46136
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O
Structure:
CAS RN: 861204-23-1
CAS Name: (E)-9-octadecenoic acid
OPENEYE Name: (E)-octadec-9-enoic acid
IUPAC Name: (E)-octadec-9-enoic acid
SYSTEMATIC NAME: (E)-octadec-9-enoic acid
MOLECULAR FORMULA: C18H34O2
MOLECULAR WEIGHT: 282.46136
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O
Structure:
CAS RN: 547-64-8
CAS Name: (2R)-2-hydroxypropanoic acid methyl ester
OPENEYE Name: methyl (2R)-2-hydroxypropanoate
IUPAC Name: methyl (2R)-2-hydroxypropanoate
SYSTEMATIC NAME: methyl (2R)-2-oxidanylpropanoate
MOLECULAR FORMULA: C4H8O3
MOLECULAR WEIGHT: 104.10452
SMILES: C[C@H](C(=O)OC)O
Structure:
CAS RN: 104-55-2
CAS Name: (E)-3-phenyl-2-propenal
OPENEYE Name: (E)-3-phenylprop-2-enal
IUPAC Name: (E)-3-phenylprop-2-enal
SYSTEMATIC NAME: (E)-3-phenylprop-2-enal
MOLECULAR FORMULA: C9H8O
MOLECULAR WEIGHT: 132.15922
SMILES: C1=CC=C(C=C1)/C=C/C=O
Structure:
CAS RN: 14371-10-9
CAS Name: (E)-3-phenyl-2-propenal
OPENEYE Name: (E)-3-phenylprop-2-enal
IUPAC Name: (E)-3-phenylprop-2-enal
SYSTEMATIC NAME: (E)-3-phenylprop-2-enal
MOLECULAR FORMULA: C9H8O
MOLECULAR WEIGHT: 132.15922
SMILES: C1=CC=C(C=C1)/C=C/C=O
Structure:
CAS RN: 27840-90-0
CAS Name: (2R)-2-(cyclohexylamino)-1-propanol
OPENEYE Name: (2R)-2-(cyclohexylamino)propan-1-ol
IUPAC Name: (2R)-2-(cyclohexylamino)propan-1-ol
SYSTEMATIC NAME: (2R)-2-(cyclohexylamino)propan-1-ol
MOLECULAR FORMULA: C9H19NO
MOLECULAR WEIGHT: 157.25326
SMILES: C[C@H](CO)NC1CCCCC1
Structure:
CAS RN: 16650-36-5
CAS Name: (1R,1aR,7bS)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
OPENEYE Name: (1R,1aR,7bS)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
IUPAC Name: (1R,1aR,7bS)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
SYSTEMATIC NAME: (1R,1aR,7bS)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
MOLECULAR FORMULA: C12H10O2
MOLECULAR WEIGHT: 186.2066
SMILES: C1=CC=C2[C@H]3[C@H]([C@H]3C(=O)O)C=CC2=C1
Structure:
CAS RN: 23152-99-0
CAS Name: 1-ethynyl-4-propan-2-ylbenzene
OPENEYE Name: 1-ethynyl-4-isopropyl-benzene
IUPAC Name: 1-ethynyl-4-propan-2-ylbenzene
SYSTEMATIC NAME: 1-ethynyl-4-propan-2-yl-benzene
MOLECULAR FORMULA: C11H12
MOLECULAR WEIGHT: 144.21298
SMILES: CC(C)C1=CC=C(C=C1)C#C
Structure:
CAS RN: 75659-49-3
CAS Name: 1-ethyl-2-ethynylbenzene
OPENEYE Name: 1-ethyl-2-ethynyl-benzene
IUPAC Name: 1-ethyl-2-ethynylbenzene
SYSTEMATIC NAME: 1-ethyl-2-ethynyl-benzene
MOLECULAR FORMULA: C10H10
MOLECULAR WEIGHT: 130.1864
SMILES: CCC1=CC=CC=C1C#C
Structure:
CAS RN: 24146-36-9
CAS Name: (2Z)-2-(4-oxo-2-thiazolidinylidene)acetic acid ethyl ester
OPENEYE Name: ethyl (2Z)-2-(4-oxothiazolidin-2-ylidene)acetate
IUPAC Name: ethyl (2Z)-2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
SYSTEMATIC NAME: ethyl (2Z)-2-(4-oxidanylidene-1,3-thiazolidin-2-ylidene)ethanoate
MOLECULAR FORMULA: C7H9NO3S
MOLECULAR WEIGHT: 187.21626
SMILES: CCOC(=O)/C=C\1/NC(=O)CS1
Structure:
CAS RN: 77519-25-6
CAS Name: (2Z)-2-[(5S)-3-methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]acetic acid ethyl ester
OPENEYE Name: ethyl (2Z)-2-[(5S)-3-methyl-4-oxo-5-(1-piperidyl)thiazolidin-2-ylidene]acetate
IUPAC Name: ethyl (2Z)-2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate
SYSTEMATIC NAME: ethyl (2Z)-2-[(5S)-3-methyl-4-oxidanylidene-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]ethanoate
MOLECULAR FORMULA: C13H20N2O3S
MOLECULAR WEIGHT: 284.3745
SMILES: CCOC(=O)/C=C\1/N(C(=O)[C@H](S1)N2CCCCC2)C
Structure:
CAS RN: 62127-47-3
CAS Name: (3R)-2,2,3-tribromobutane
OPENEYE Name: (3R)-2,2,3-tribromobutane
IUPAC Name: (3R)-2,2,3-tribromobutane
SYSTEMATIC NAME: (3R)-2,2,3-tris(bromanyl)butane
MOLECULAR FORMULA: C4H7Br3
MOLECULAR WEIGHT: 294.81038
SMILES: C[C@H](C(C)(Br)Br)Br
Structure:
CAS RN: 52387-15-2
CAS Name: (2S)-2-methylbutanoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methylpent-3-enyl] ester
OPENEYE Name: [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] (2S)-2-methylbutanoate
IUPAC Name: [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2S)-2-methylbutanoate
SYSTEMATIC NAME: [(1S)-1-[5,8-bis(oxidanyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-methyl-pent-3-enyl] (2S)-2-methylbutanoate
MOLECULAR FORMULA: C21H24O6
MOLECULAR WEIGHT: 372.41166
SMILES: CC[C@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Structure:
CAS RN: 5087-68-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H34O5
MOLECULAR WEIGHT: 390.51306
SMILES: CC1=C2[C@@H]3[C@@H]([C@@]4(CC[C@@H](C(=C)[C@H]4[C@@H]([C@@H](C2(C)C)CC1=O)O)O)C)OC(O3)(C)C
Structure:
CAS RN: 99640-10-5
CAS Name: (E)-8-oxo-9-octadecenoic acid
OPENEYE Name: (E)-8-oxooctadec-9-enoic acid
IUPAC Name: (E)-8-oxooctadec-9-enoic acid
SYSTEMATIC NAME: (E)-8-oxidanylideneoctadec-9-enoic acid
MOLECULAR FORMULA: C18H32O3
MOLECULAR WEIGHT: 296.44488
SMILES: CCCCCCCC/C=C/C(=O)CCCCCCC(=O)O
Structure:
CAS RN: 75956-97-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H20O3
MOLECULAR WEIGHT: 248.3175
SMILES: C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H]4[C@]([C@@H]3[C@H]2OC1=O)(O4)C
Structure:
CAS RN: 127350-58-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H22O5
MOLECULAR WEIGHT: 342.38568
SMILES: CC1CC2=C(C3=C(C(=C2O1)O)C4(CCC5CC5(C4=C(C3=O)O)C)C)O
Structure:
CAS RN: 84873-15-4
CAS Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid 2-(4-hydroxyphenyl)ethyl ester
OPENEYE Name: 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
IUPAC Name: 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SYSTEMATIC NAME: 2-(4-hydroxyphenyl)ethyl (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate
MOLECULAR FORMULA: C18H18O5
MOLECULAR WEIGHT: 314.33252
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)O)O
Structure:
CAS RN: 133838-65-0
CAS Name: 4-[(2R,3R)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
OPENEYE Name: 4-[(2R,3R)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
IUPAC Name: 4-[(2R,3R)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
SYSTEMATIC NAME: 4-[(2R,3R)-3-(hydroxymethyl)-6-[(E)-3-oxidanylprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
MOLECULAR FORMULA: C18H18O6
MOLECULAR WEIGHT: 330.33192
SMILES: C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO
Structure:
CAS RN: 155-58-8
CAS Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol
MOLECULAR FORMULA: C21H24O9
MOLECULAR WEIGHT: 420.40986
SMILES: COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Structure:
CAS RN: 88191-06-4
CAS Name: (3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
OPENEYE Name: (3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
IUPAC Name: (3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
SYSTEMATIC NAME: (3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
MOLECULAR FORMULA: C28H46O4
MOLECULAR WEIGHT: 446.66244
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
Structure:
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