1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

• ChemBase编号: 182019
• 分子式: C19H24O6
• 平均质量: 348.39026
• 单一同位素质量: 348.15728849
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccccc1)C(=O)OCC)(C)O
• InChI: InChI=1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3
• InChIKey: VDLSNXQRYWSHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164237929
• PubChem CID: 98466

理论计算性质

• Acid pKa: 12.224782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.310851
• LogD (pH = 7.4): 2.3108447
• Log P: 2.0775177
• 摩尔折射率: 90.4577 cm^3
• 极化性: 35.805832 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds