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1109-11-1 molecular structure
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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

ChemBase ID: 127469
Molecular Formular: C32H44O2
Molecular Mass: 460.69056
Monoisotopic Mass: 460.33413065
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

Cite this record

CBID:127469 http://www.chembase.cn/molecule-127469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
?Ethyl ester of beta-apo-8'-carotenic acid
?Ethyl 8'-apo-beta,psi-carotenoate
?E160f
Food orange 7
CAS Number
1109-11-1
PubChem SID
162221788
PubChem CID
6391647
Wikipedia Title
Food_orange_7

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.498178  LogD (pH = 7.4) 8.498178 
Log P 8.498178  Molar Refractivity 157.222 cm3
Polarizability 57.66978 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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