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

• ChemBase编号: 177452
• 分子式: C22H32O2
• 平均质量: 328.48828
• 单一同位素质量: 328.24023026
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C\C(=O)OCC)/C)/C)C
• Canonical SMILES: CCOC(=O)/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C
• InChI: InChI=1S/C22H32O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b11-8+,14-13+,17-10+,18-16-
• InChIKey: ZELWYCSDHIFMOP-HAPIZUAHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
• IUPAC传统名: ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
• 别名: (8Z)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic Acid Ethyl Ester; (13Z)-Ethyl Retinoate; 13-cis-Retinoic Acid Ethyl Ester

登记号

• PubChem SID: 164233362
• PubChem CID: 13519211

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.750403
• LogD (pH = 7.4): 5.750403
• Log P: 5.750403
• 摩尔折射率: 107.3085 cm^3
• 极化性: 40.131332 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - R250295

A byproduct formed during the preparation of β-Carotene (C184250)