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(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate
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ChemBase ID:
177468
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Molecular Formular:
C36H60O2
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Molecular Mass:
524.8604
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Monoisotopic Mass:
524.45933116
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SMILES and InChIs
SMILES:
C1(=C(CCCC1(C)C)C)/C=C/C(=C\C=C\C(=C\COC(=O)CCCCCCCCCCCCCCC)\C)/C
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
InChI:
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22-,32-28+
InChIKey:
VYGQUTWHTHXGQB-UMNZIDCRSA-N
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Cite this record
CBID:177468 http://www.chembase.cn/molecule-177468.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate
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IUPAC Traditional name
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(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate
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Synonyms
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(9-cis)-Retinol Hexadecanoate
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9-cis-Retinol Palmitate
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9-cis-Vitamin A Palmitate
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9-cis-Retinyl Palmitate
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CAS Number
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PubChem SID
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PubChem CID
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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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TRC
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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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11.615147
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LogD (pH = 7.4)
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11.615147
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Log P
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11.615147
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Molar Refractivity
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171.5148 cm3
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Polarizability
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65.98514 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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21
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent