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34356-29-1 molecular structure
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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

ChemBase ID: 177468
Molecular Formular: C36H60O2
Molecular Mass: 524.8604
Monoisotopic Mass: 524.45933116
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

Cite this record

CBID:177468 http://www.chembase.cn/molecule-177468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
(9-cis)-Retinol Hexadecanoate
9-cis-Retinol Palmitate
9-cis-Vitamin A Palmitate
9-cis-Retinyl Palmitate
CAS Number
34356-29-1
PubChem SID
164233378
PubChem CID
13014097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R275500 external link Add to cart
PubChem 13014097 external link
Data Source Data ID Price
TRC
R275500 external link Add to cart Please log in.
Data Source Data ID
PubChem 13014097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.615147  LogD (pH = 7.4) 11.615147 
Log P 11.615147  Molar Refractivity 171.5148 cm3
Polarizability 65.98514 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R275500 external link
A fatty acid ester of Retinol isomer, found mainly in the retina.

REFERENCES

REFERENCES

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  • • Bridges, C.D.B., et al.: Methods Enzymol., 81, 463 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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