4-methyl-5-oxooxolane-3-carboxylic acid

• ChemBase编号: 312427
• 分子式: C6H8O4
• 平均质量: 144.12532
• 单一同位素质量: 144.04225874
• SMILES: C1(C(C(=O)OC1)C)C(=O)O
• Canonical SMILES: OC(=O)C1COC(=O)C1C
• InChI: InChI=1S/C6H8O4/c1-3-4(5(7)8)2-10-6(3)9/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: WXUISPWOIMGQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-oxooxolane-3-carboxylic acid
• IUPAC传统名: 4-methyl-5-oxooxolane-3-carboxylic acid
• 别名: 4-methyl-5-oxotetrahydro-3-furancarboxylic acid

登记号

• CAS号: 89533-85-7
• MDL号: MFCD01825243

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5471097
• LogD (pH = 7.4): -3.1491072
• Log P: 0.07118956
• 摩尔折射率: 30.9685 cm^3
• 极化性: 12.508056 Å^3
• 极化表面积: 63.6 Å^2