(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 177464
• Molecular Formular: C38H60O2
• Molecular Mass: 548.8818
• Monoisotopic Mass: 548.45933116
• SMILES: C1(=C(CCCC1(C)C)C)/C=C/C(=C\C=C\C(=C\COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)\C)/C
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
• InChI: InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24-,34-30+
• InChIKey: XJKITIOIYQCXQR-WRXPCABDSA-N

NAMES AND DATABASE IDS

Names

• 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 (9Z,12Z)-octadeca-9,12-dienoate
• 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 (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: 9-cis-Retinol Linoleate; 9-cis-Retinyl Linoleate

Database IDs

• PubChem SID: 164233374
• PubChem CID: 71752035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.780441
• LogD (pH = 7.4): 11.780441
• Log P: 11.780441
• Molar Refractivity: 182.95 cm^3
• Polarizability: 69.214615 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - R275300

9-cis-Retinyl Linoleate is a fatty acid ester of Retinol isomer.