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

• ChemBase编号: 192489
• 分子式: C25H36O8
• 平均质量: 464.54854
• 单一同位素质量: 464.24101811
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)C1C(C(=O)OCC(C)C)C(=O)CC(C1C(=O)OCC(C)C)(C)O
• InChI: InChI=1S/C25H36O8/c1-7-31-19-10-16(8-9-17(19)26)20-21(23(28)32-12-14(2)3)18(27)11-25(6,30)22(20)24(29)33-13-15(4)5/h8-10,14-15,20-22,26,30H,7,11-13H2,1-6H3
• InChIKey: LXGWMJCOSREDKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248399
• PubChem CID: 3667545

理论计算性质

• Acid pKa: 9.923118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9813967
• LogD (pH = 7.4): 3.9801214
• Log P: 3.7480795
• 摩尔折射率: 121.6416 cm^3
• 极化性: 48.151764 Å^3
• 极化表面积: 119.36 Å^2
• 可自由旋转的化学键: 11
• 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