methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate

• ChemBase编号: 79200
• 分子式: C17H16O4
• 平均质量: 284.30654
• 单一同位素质量: 284.10485899
• SMILES: O=C(c1cc(c(c(c1)C)O)C)c1ccccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1C(=O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C17H16O4/c1-10-8-12(9-11(2)15(10)18)16(19)13-6-4-5-7-14(13)17(20)21-3/h4-9,18H,1-3H3
• InChIKey: AEIZQJLRPXGVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate
• IUPAC传统名: methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate
• 别名: methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate

登记号

• CAS号: 85604-75-7
• MDL号: MFCD00117822
• PubChem SID: 162043963
• PubChem CID: 2774828

理论计算性质

• Acid pKa: 8.549276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.158968
• LogD (pH = 7.4): 4.1297793
• Log P: 4.1593533
• 摩尔折射率: 80.7221 cm^3
• 极化性: 30.530764 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true