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ethyl 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
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ChemBase ID:
127469
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Molecular Formular:
C32H44O2
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Molecular Mass:
460.69056
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Monoisotopic Mass:
460.33413065
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SMILES and InChIs
SMILES:
CCOC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)/C)/C
Canonical SMILES:
CCOC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
InChI:
InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3
InChIKey:
GIRXTOSJOKKBHO-UHFFFAOYSA-N
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Cite this record
CBID:127469 http://www.chembase.cn/molecule-127469.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
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IUPAC Traditional name
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ethyl 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
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Synonyms
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?Ethyl ester of beta-apo-8'-carotenic acid
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?Ethyl 8'-apo-beta,psi-carotenoate
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?E160f
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Food orange 7
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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8.498178
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LogD (pH = 7.4)
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8.498178
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Log P
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8.498178
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Molar Refractivity
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157.222 cm3
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Polarizability
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57.66978 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent