1,3-dimethyl 4-hydroxy-4-methyl-6-oxo-2-[4-(propan-2-yl)phenyl]cyclohexane-1,3-dicarboxylate

• ChemBase编号: 192293
• 分子式: C20H26O6
• 平均质量: 362.41684
• 单一同位素质量: 362.17293855
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OC)c1ccc(cc1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1ccc(cc1)C(C)C)C(=O)OC)(C)O
• InChI: InChI=1S/C20H26O6/c1-11(2)12-6-8-13(9-7-12)15-16(18(22)25-4)14(21)10-20(3,24)17(15)19(23)26-5/h6-9,11,15-17,24H,10H2,1-5H3
• InChIKey: AUDUOJRQQZETPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 4-hydroxy-4-methyl-6-oxo-2-[4-(propan-2-yl)phenyl]cyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164248203
• PubChem CID: 3713462

理论计算性质

• Acid pKa: 12.522339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8422444
• LogD (pH = 7.4): 2.842241
• Log P: 2.608911
• 摩尔折射率: 95.1513 cm^3
• 极化性: 37.562897 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 6
• 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