2-methylpropyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

• ChemBase编号: 181445
• 分子式: C25H34O3
• 平均质量: 382.53566
• 单一同位素质量: 382.25079495
• SMILES: c1(c(c(c(cc1C)OC)C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC(C)C)/C)/C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC(C)C)/C)/C
• InChI: InChI=1S/C25H34O3/c1-17(2)16-28-25(26)14-19(4)11-9-10-18(3)12-13-23-20(5)15-24(27-8)22(7)21(23)6/h9-15,17H,16H2,1-8H3/b11-9+,13-12+,18-10+,19-14+
• InChIKey: FDHOVEHEYUXOMX-GROAWRNASA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
• IUPAC传统名: 2-methylpropyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

登记号

• PubChem SID: 164237355
• PubChem CID: 5912484

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.2105794
• LogD (pH = 7.4): 7.2105794
• Log P: 7.2105794
• 摩尔折射率: 122.6798 cm^3
• 极化性: 45.673946 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds