2-{[(4-oxopentyl)oxy]carbonyl}benzoic acid

• ChemBase编号: 174447
• 分子式: C13H14O5
• 平均质量: 250.24726
• 单一同位素质量: 250.08412355
• SMILES: c1ccc(c(c1)C(=O)OCCCC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)CCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H14O5/c1-9(14)5-4-8-18-13(17)11-7-3-2-6-10(11)12(15)16/h2-3,6-7H,4-5,8H2,1H3,(H,15,16)
• InChIKey: PONNZCAISKYXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-oxopentyl)oxy]carbonyl}benzoic acid
• IUPAC传统名: 2-{[(4-oxopentyl)oxy]carbonyl}benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid Mono-4-oxopentyl Ester; Mono(4-oxopentyl)phthalate

登记号

• PubChem SID: 164230357
• PubChem CID: 71750653

理论计算性质

• Acid pKa: 3.0847254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4171854
• LogD (pH = 7.4): -1.4960388
• Log P: 1.9675884
• 摩尔折射率: 64.4296 cm^3
• 极化性: 24.579908 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M566700

A mono-substituted phthalate derivative.