(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid

• ChemBase编号: 167192
• 分子式: C20H26O2
• 平均质量: 298.41924
• 单一同位素质量: 298.19328007
• SMILES: C1C=CC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C
• Canonical SMILES: C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)C=CCC1(C)C
• InChI: InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
• InChIKey: SYESMXTWOAQFET-YCNIQYBTSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid
• IUPAC传统名: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid
• 别名: (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenoic Acid; 3-Dehydroretinoic Acid; 3,4-Didehydro-all-trans-retinoic Acid; 3,4-Didehydroretinoic Acid; Ro 8-7057; Vitamin A2 Acid; all-trans-Vitamin A2 Acid; all-trans-3,4-Didehydro Retinoic Acid

登记号

• CAS号: 4159-20-0
• PubChem SID: 162261325
• PubChem CID: 447276

理论计算性质

• Acid pKa: 4.996648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0309744
• LogD (pH = 7.4): 2.278708
• Log P: 4.6524463
• 摩尔折射率: 98.9074 cm^3
• 极化性: 35.940125 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D439400

A Retinoic Acid derivative for the treatment of neuroinflammatory conditions.

参考文献

• Gross, J., et al.: Biochem. J., 101, 747 (1966)
• Matsuno, T., et al.: Comp. Biochem. Physiol., 80B, 779 (1966)
• Ross, S., et al.: Physiol. Rev., 80, 1021 (1966)