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

• ChemBase编号: 167844
• 分子式: C22H34O2
• 平均质量: 330.50416
• 单一同位素质量: 330.25588033
• SMILES: C1(CCCC(=C1/C=C/C(=C/C=C/C(CC(=O)OCC)C)/C)C)(C)C
• Canonical SMILES: CCOC(=O)CC(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)C
• InChI: InChI=1S/C22H34O2/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/h8,10-11,13-14,18H,7,9,12,15-16H2,1-6H3/b11-8+,14-13+,17-10+
• InChIKey: SXBLPRXQEOZCQE-LGJRBZCISA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trienoate
• IUPAC传统名: ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trienoate
• 别名: Ethyl all-trans-13,14-Dihydro Retinoate; rac all-trans-13,14-Dihydro Retinoic Acid Ethyl Ester

登记号

• PubChem SID: 162261977
• PubChem CID: 71316257

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.562904
• LogD (pH = 7.4): 5.562904
• Log P: 5.562904
• 摩尔折射率: 106.4818 cm^3
• 极化性: 40.365643 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D453385

A dihydro ester derivative of all-trans Retinoic Acid (R250200).