methyl (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate

• ChemBase编号: 177448
• 分子式: C21H30O2
• 平均质量: 314.4617
• 单一同位素质量: 314.2245802
• SMILES: C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C\C(=C\C(=O)OC)\C)/C
• Canonical SMILES: COC(=O)/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
• InChI: InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7-,13-12+,16-9+,17-15+
• InChIKey: SREQLAJQLXPNMC-JIWRVPIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
• IUPAC传统名: methyl (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
• 别名: 11-cis-Retinoic Acid Methyl Ester; 11-cis-Methyl Retinoate; 11-cis-Retinoic Acid Methyl Ester

登记号

• CAS号: 25428-67-5
• PubChem SID: 164233358
• PubChem CID: 71752029

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.393595
• LogD (pH = 7.4): 5.393595
• Log P: 5.393595
• 摩尔折射率: 102.5599 cm^3
• 极化性: 38.28487 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - R245025

Protected 11-cis Retinoic Acid.

参考文献

• Mousseron-Canet, M., et al.: Methods Enzymol., 18, 591 (1971)
• Halley, B., et al.: Int. J. Vitamin Nut. Res., 49, 347 (1971)
• Rockley, N., et al.: Anal. Biochem., 133, 314 (1971)