2-pentamethylbenzoylbenzoic acid

• ChemBase编号: 80870
• 分子式: C19H20O3
• 平均质量: 296.3603
• 单一同位素质量: 296.1412445
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H20O3/c1-10-11(2)13(4)17(14(5)12(10)3)18(20)15-8-6-7-9-16(15)19(21)22/h6-9H,1-5H3,(H,21,22)
• InChIKey: DQCUMOMIHACOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-pentamethylbenzoylbenzoic acid
• IUPAC传统名: 2-pentamethylbenzoylbenzoic acid
• 别名: 2-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid

登记号

• CAS号: 111385-66-1
• MDL号: MFCD00051629
• PubChem SID: 162067989
• PubChem CID: 727751

理论计算性质

• Acid pKa: 3.4979756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.663668
• LogD (pH = 7.4): 2.2812996
• Log P: 5.6572886
• 摩尔折射率: 89.0957 cm^3
• 极化性: 33.122784 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false