(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-ol

• ChemBase编号: 167193
• 分子式: C20H28O
• 平均质量: 284.43572
• 单一同位素质量: 284.21401552
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C#C/C(=C/CO)/C)/C)C
• Canonical SMILES: OC/C=C(/C#C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,11-13,21H,7,10,14-15H2,1-5H3/b12-11+,16-8+,17-13+
• InChIKey: GCOWPJRSSDVABG-YSVSHSNWSA-N

名称和登记号

名称

• IUPAC标准名: (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-ol
• IUPAC传统名: (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-ol
• 别名: 11,12-Didehydroretinol; 11,12-Didehydro Retinol; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,8-nonatrien-4-yn-1-ol

登记号

• CAS号: 29443-88-7
• PubChem SID: 162261326
• PubChem CID: 14282071

理论计算性质

• Acid pKa: 15.923684
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.6407213
• LogD (pH = 7.4): 4.6407213
• Log P: 4.6407213
• 摩尔折射率: 96.1682 cm^3
• 极化性: 35.467815 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Orange Oil

详细说明

Toronto Research Chemicals - D439410

11-cis Retinal intermediate.