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

• ChemBase编号: 191838
• 分子式: C22H30O6
• 平均质量: 390.47
• 单一同位素质量: 390.20423868
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1ccc(cc1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccc(cc1)C(C)C)C(=O)OCC)(C)O
• InChI: InChI=1S/C22H30O6/c1-6-27-20(24)18-16(23)12-22(5,26)19(21(25)28-7-2)17(18)15-10-8-14(9-11-15)13(3)4/h8-11,13,17-19,26H,6-7,12H2,1-5H3
• InChIKey: HFTTWJOZPDZNPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247748
• PubChem CID: 3478985

理论计算性质

• Acid pKa: 12.273718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5558603
• LogD (pH = 7.4): 3.5558546
• Log P: 3.322527
• 摩尔折射率: 104.6485 cm^3
• 极化性: 41.23277 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 8
• 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