1,3-bis(2-methylpropyl) 4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase编号: 191460
• 分子式: C24H34O7
• 平均质量: 434.52256
• 单一同位素质量: 434.23045343
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C24H34O7/c1-14(2)12-30-22(26)20-18(25)11-24(5,28)21(23(27)31-13-15(3)4)19(20)16-8-7-9-17(10-16)29-6/h7-10,14-15,19-21,28H,11-13H2,1-6H3
• InChIKey: JKFQPGKPTRXCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(2-methylpropyl) 4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-bis(2-methylpropyl) 4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164247370
• PubChem CID: 4362142

理论计算性质

• Acid pKa: 11.978504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9281702
• LogD (pH = 7.4): 3.928159
• Log P: 3.694837
• 摩尔折射率: 114.9121 cm^3
• 极化性: 45.68106 Å^3
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds