CAS RN: 28514-92-3
CAS Name: acetylene; 4-tert-butylphenol
OPENEYE Name: acetylene; 4-tert-butylphenol
IUPAC Name: acetylene; 4-tert-butylphenol
SYSTEMATIC NAME: 4-tert-butylphenol; ethyne
MOLECULAR FORMULA: C12H16O
MOLECULAR WEIGHT: 176.25484
SMILES: CC(C)(C)C1=CC=C(C=C1)O.C#C
Structure:
CAS RN: 34199-07-0
CAS Name: hexadecanoic acid [(2R)-4-hydroxy-2-[(1S)-2-hydroxy-1-(1-oxohexadecoxy)ethyl]-5-oxo-2H-furan-3-yl] ester
OPENEYE Name: [(2R)-2-[(1S)-1-hexadecanoyloxy-2-hydroxy-ethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate
IUPAC Name: [(2R)-2-[(1S)-1-hexadecanoyloxy-2-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate
SYSTEMATIC NAME: [(2R)-2-[(1S)-1-hexadecanoyloxy-2-oxidanyl-ethyl]-4-oxidanyl-5-oxidanylidene-2H-furan-3-yl] hexadecanoate
MOLECULAR FORMULA: C38H68O8
MOLECULAR WEIGHT: 652.94172
SMILES: CCCCCCCCCCCCCCCC(=O)OC1=C(C(=O)O[C@@H]1[C@H](CO)OC(=O)CCCCCCCCCCCCCCC)O
Structure:
CAS RN: 212271-21-1
CAS Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; hexanedioic acid; 2-(2-hydroxyethoxy)ethanol
OPENEYE Name: adipic acid; furan-2,5-dione; 2-(2-hydroxyethoxy)ethanol; isophthalic acid
IUPAC Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; hexanedioic acid; 2-(2-hydroxyethoxy)ethanol
SYSTEMATIC NAME: benzene-1,3-dicarboxylic acid; furan-2,5-dione; hexanedioic acid; 2-(2-hydroxyethyloxy)ethanol
MOLECULAR FORMULA: C22H28O14
MOLECULAR WEIGHT: 516.44932
SMILES: C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=O)OC1=O.C(CCC(=O)O)CC(=O)O.C(COCCO)O
Structure:
CAS RN: 25377-55-3
CAS Name: (2S)-2-[[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl-formylamino]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C20H21N7O7
MOLECULAR WEIGHT: 471.42344
SMILES: C1C(=NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Structure:
CAS RN: 28454-70-8
CAS Name: 7-methyl-N-(7-methyloctyl)-1-octanamine
OPENEYE Name: 7-methyl-N-(7-methyloctyl)octan-1-amine
IUPAC Name: 7-methyl-N-(7-methyloctyl)octan-1-amine
SYSTEMATIC NAME: 7-methyl-N-(7-methyloctyl)octan-1-amine
MOLECULAR FORMULA: C18H39N
MOLECULAR WEIGHT: 269.50896
SMILES: CC(C)CCCCCCNCCCCCCC(C)C
Structure:
CAS RN: 28453-20-5
CAS Name: 4-tert-butylphenol; formaldehyde; phenol
OPENEYE Name: 4-tert-butylphenol; formaldehyde; phenol
IUPAC Name: 4-tert-butylphenol; formaldehyde; phenol
SYSTEMATIC NAME: 4-tert-butylphenol; methanal; phenol
MOLECULAR FORMULA: C17H22O3
MOLECULAR WEIGHT: 274.35478
SMILES: CC(C)(C)C1=CC=C(C=C1)O.C=O.C1=CC=C(C=C1)O
Structure:
CAS RN: 28432-94-2
CAS Name: N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine; formaldehyde; urea
OPENEYE Name: N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine; formaldehyde; urea
IUPAC Name: N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine; formaldehyde; urea
SYSTEMATIC NAME: N'-[2-(2-azanylethylamino)ethyl]ethane-1,2-diamine; methanal; urea
MOLECULAR FORMULA: C8H24N6O2
MOLECULAR WEIGHT: 236.31516
SMILES: C=O.C(CNCCNCCN)N.C(=O)(N)N
Structure:
CAS RN: 247906-35-0
CAS Name: 2,2-dimethylpropane-1,3-diol; 1,3-dioxo-5-isobenzofurancarboxylic acid; hexanedioic acid
OPENEYE Name: adipic acid; 2,2-dimethylpropane-1,3-diol; 1,3-dioxoisobenzofuran-5-carboxylic acid
IUPAC Name: 2,2-dimethylpropane-1,3-diol; 1,3-dioxo-2-benzofuran-5-carboxylic acid; hexanedioic acid
SYSTEMATIC NAME: 1,3-bis(oxidanylidene)-2-benzofuran-5-carboxylic acid; 2,2-dimethylpropane-1,3-diol; hexanedioic acid
MOLECULAR FORMULA: C20H26O11
MOLECULAR WEIGHT: 442.41384
SMILES: CC(C)(CO)CO.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O
Structure:
CAS RN: 34117-90-3
CAS Name: 4-phenoxy-3-[(phenylmethyl)amino]-5-sulfamoylbenzoic acid
OPENEYE Name: 3-(benzylamino)-4-phenoxy-5-sulfamoyl-benzoic acid
IUPAC Name: 3-(benzylamino)-4-phenoxy-5-sulfamoylbenzoic acid
SYSTEMATIC NAME: 4-phenoxy-3-[(phenylmethyl)amino]-5-sulfamoyl-benzoic acid
MOLECULAR FORMULA: C20H18N2O5S
MOLECULAR WEIGHT: 398.43232
SMILES: C1=CC=C(C=C1)CNC2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3
Structure:
CAS RN: 34080-08-5
CAS Name: carbamimidothioic acid (phenylmethylthio) ester
OPENEYE Name: 2-benzylsulfanylisothiourea
IUPAC Name: benzylsulfanyl carbamimidothioate
SYSTEMATIC NAME: (phenylmethylsulfanyl) carbamimidothioate
MOLECULAR FORMULA: C8H10N2S2
MOLECULAR WEIGHT: 198.3084
SMILES: C1=CC=C(C=C1)CSSC(=N)N
Structure:
CAS RN: 13115-37-2
CAS Name: calcium; 2-hydroxypropanoate; (2S)-2-hydroxypropanoate
OPENEYE Name: calcium; 2-hydroxypropanoate; (2S)-2-hydroxypropanoate
IUPAC Name: calcium; 2-hydroxypropanoate; (2S)-2-hydroxypropanoate
SYSTEMATIC NAME: calcium; 2-oxidanylpropanoate; (2S)-2-oxidanylpropanoate
MOLECULAR FORMULA: C6H10CaO6
MOLECULAR WEIGHT: 218.218
SMILES: C[C@@H](C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
Structure:
CAS RN: 137-27-9
CAS Name: calcium; 2-hydroxypropanoate; (2S)-2-hydroxypropanoate
OPENEYE Name: calcium; 2-hydroxypropanoate; (2S)-2-hydroxypropanoate
IUPAC Name: calcium; 2-hydroxypropanoate; (2S)-2-hydroxypropanoate
SYSTEMATIC NAME: calcium; 2-oxidanylpropanoate; (2S)-2-oxidanylpropanoate
MOLECULAR FORMULA: C6H10CaO6
MOLECULAR WEIGHT: 218.218
SMILES: C[C@@H](C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
Structure:
CAS RN: 28302-70-7
CAS Name: 1,1,2,2,3-pentafluoro-1-propanol
OPENEYE Name: 1,1,2,2,3-pentafluoropropan-1-ol
IUPAC Name: 1,1,2,2,3-pentafluoropropan-1-ol
SYSTEMATIC NAME: 1,1,2,2,3-pentakis(fluoranyl)propan-1-ol
MOLECULAR FORMULA: C3H3F5O
MOLECULAR WEIGHT: 150.047336
SMILES: C(C(C(O)(F)F)(F)F)F
Structure:
CAS RN: 28301-90-8
CAS Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
OPENEYE Name: adipic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
SYSTEMATIC NAME: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
MOLECULAR FORMULA: C12H24O7
MOLECULAR WEIGHT: 280.31476
SMILES: CCC(CO)(CO)CO.C(CCC(=O)O)CC(=O)O
Structure:
CAS RN: 63623-33-6
CAS Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
OPENEYE Name: adipic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
SYSTEMATIC NAME: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
MOLECULAR FORMULA: C12H24O7
MOLECULAR WEIGHT: 280.31476
SMILES: CCC(CO)(CO)CO.C(CCC(=O)O)CC(=O)O
Structure:
CAS RN: 63623-34-7
CAS Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
OPENEYE Name: adipic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
SYSTEMATIC NAME: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid
MOLECULAR FORMULA: C12H24O7
MOLECULAR WEIGHT: 280.31476
SMILES: CCC(CO)(CO)CO.C(CCC(=O)O)CC(=O)O
Structure:
CAS RN: 28282-65-7
CAS Name: 5'-hydroxy-2',2',5',7'-tetramethylspiro[cyclopropane-1,6'-indene]-1',4'-dione
OPENEYE Name: 5'-hydroxy-2',2',5',7'-tetramethyl-spiro[cyclopropane-1,6'-indene]-1',4'-dione
IUPAC Name: 5'-hydroxy-2',2',5',7'-tetramethylspiro[cyclopropane-1,6'-indene]-1',4'-dione
SYSTEMATIC NAME: 2',2',5',7'-tetramethyl-5'-oxidanyl-spiro[cyclopropane-1,6'-indene]-1',4'-dione
MOLECULAR FORMULA: C15H18O3
MOLECULAR WEIGHT: 246.30162
SMILES: CC1=C2C(=CC(C2=O)(C)C)C(=O)C(C13CC3)(C)O
Structure:
CAS RN: 113041-34-2
CAS Name: 2-methyl-2-propenoic acid; 2-methyl-2-propenoic acid butyl ester; 2-methyl-2-propenoic acid methyl ester
OPENEYE Name: butyl 2-methylprop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid
IUPAC Name: butyl 2-methylprop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid
SYSTEMATIC NAME: butyl 2-methylprop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid
MOLECULAR FORMULA: C17H28O6
MOLECULAR WEIGHT: 328.40062
SMILES: CCCCOC(=O)C(=C)C.CC(=C)C(=O)O.CC(=C)C(=O)OC
Structure:
CAS RN: 213818-38-3
CAS Name: 2-methyl-2-propenoic acid; 2-methyl-2-propenoic acid butyl ester; 2-methyl-2-propenoic acid methyl ester
OPENEYE Name: butyl 2-methylprop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid
IUPAC Name: butyl 2-methylprop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid
SYSTEMATIC NAME: butyl 2-methylprop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid
MOLECULAR FORMULA: C17H28O6
MOLECULAR WEIGHT: 328.40062
SMILES: CCCCOC(=O)C(=C)C.CC(=C)C(=O)O.CC(=C)C(=O)OC
Structure:
CAS RN: 28262-39-7
CAS Name: 2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methyl-2-propenoic acid; styrene
OPENEYE Name: 2-(chloromethyl)oxirane; 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol; 2-methylprop-2-enoic acid; styrene
IUPAC Name: 2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid; styrene
SYSTEMATIC NAME: 2-(chloromethyl)oxirane; ethenylbenzene; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid
MOLECULAR FORMULA: C30H35ClO5
MOLECULAR WEIGHT: 511.0489
SMILES: CC(=C)C(=O)O.CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C=CC1=CC=CC=C1.C1C(O1)CCl
Structure:
CAS RN: 63284-40-2
CAS Name: 2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methyl-2-propenoic acid; styrene
OPENEYE Name: 2-(chloromethyl)oxirane; 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol; 2-methylprop-2-enoic acid; styrene
IUPAC Name: 2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid; styrene
SYSTEMATIC NAME: 2-(chloromethyl)oxirane; ethenylbenzene; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid
MOLECULAR FORMULA: C30H35ClO5
MOLECULAR WEIGHT: 511.0489
SMILES: CC(=C)C(=O)O.CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C=CC1=CC=CC=C1.C1C(O1)CCl
Structure:
CAS RN: 63391-87-7
CAS Name: 2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methyl-2-propenoic acid; styrene
OPENEYE Name: 2-(chloromethyl)oxirane; 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol; 2-methylprop-2-enoic acid; styrene
IUPAC Name: 2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid; styrene
SYSTEMATIC NAME: 2-(chloromethyl)oxirane; ethenylbenzene; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid
MOLECULAR FORMULA: C30H35ClO5
MOLECULAR WEIGHT: 511.0489
SMILES: CC(=C)C(=O)O.CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C=CC1=CC=CC=C1.C1C(O1)CCl
Structure:
CAS RN: 33925-62-1
CAS Name: [4-(dimethylaminoazo)phenyl]-phenylmethanone
OPENEYE Name: [4-(dimethylaminoazo)phenyl]-phenyl-methanone
IUPAC Name: [4-(dimethylaminodiazenyl)phenyl]-phenylmethanone
SYSTEMATIC NAME: [4-(dimethylaminodiazenyl)phenyl]-phenyl-methanone
MOLECULAR FORMULA: C15H15N3O
MOLECULAR WEIGHT: 253.2991
SMILES: CN(C)N=NC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
Structure:
CAS RN: 28211-18-9
CAS Name: 1-eicosene; 1-ethenyl-2-pyrrolidinone
OPENEYE Name: icos-1-ene; 1-vinylpyrrolidin-2-one
IUPAC Name: 1-ethenylpyrrolidin-2-one; icos-1-ene
SYSTEMATIC NAME: 1-ethenylpyrrolidin-2-one; icos-1-ene
MOLECULAR FORMULA: C26H49NO
MOLECULAR WEIGHT: 391.67336
SMILES: CCCCCCCCCCCCCCCCCCC=C.C=CN1CCCC1=O
Structure:
CAS RN: 202974-01-4
CAS Name: ethane-1,2-diol; furan-2,5-dione; hexanedioic acid; 2-(2-hydroxyethoxy)ethanol
OPENEYE Name: adipic acid; ethylene glycol; furan-2,5-dione; 2-(2-hydroxyethoxy)ethanol
IUPAC Name: ethane-1,2-diol; furan-2,5-dione; hexanedioic acid; 2-(2-hydroxyethoxy)ethanol
SYSTEMATIC NAME: ethane-1,2-diol; furan-2,5-dione; hexanedioic acid; 2-(2-hydroxyethyloxy)ethanol
MOLECULAR FORMULA: C16H28O12
MOLECULAR WEIGHT: 412.38632
SMILES: C1=CC(=O)OC1=O.C(CCC(=O)O)CC(=O)O.C(CO)O.C(COCCO)O
Structure:
CAS RN: 128964-00-1
CAS Name: ethene; 2-propenoate; zinc
OPENEYE Name: ethylene; prop-2-enoate; zinc
IUPAC Name: ethene; prop-2-enoate; zinc
SYSTEMATIC NAME: ethene; prop-2-enoate; zinc
MOLECULAR FORMULA: C5H7O2Zn-
MOLECULAR WEIGHT: 164.51688
SMILES: C=C.C=CC(=O)[O-].[Zn]
Structure:
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