(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)-octadec-9-enoate

• ChemBase编号: 177465
• 分子式: C38H62O2
• 平均质量: 550.89768
• 单一同位素质量: 550.47498122
• SMILES: C1(=C(CCCC1(C)C)C)/C=C/C(=C\C=C\C(=C\COC(=O)CCCCCCC/C=C\CCCCCCCC)\C)/C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
• InChI: InChI=1S/C38H62O2/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/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24-,34-30+
• InChIKey: FXKDHZXYYBPLHI-SNTFCKTLSA-N

名称和登记号

名称

• IUPAC标准名: (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)-octadec-9-enoate
• IUPAC传统名: (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)-octadec-9-enoate
• 别名: 9-cis,15(Z)]-Retinol 9-Octadecenoate; 9-cis-Retinyl Oleate

登记号

• CAS号: 79433-57-1
• PubChem SID: 164233375
• PubChem CID: 9959258

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 12.142363
• LogD (pH = 7.4): 12.142363
• Log P: 12.142363
• 摩尔折射率: 181.8334 cm^3
• 极化性: 69.44654 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - R275400

A fatty acid ester of Retinol isomer, found mainly in the retina.

参考文献

• Isler, O., et al.: Helv. Chim. Acta, 32, 489 (1949)