2-(2-methyl-3-oxobutan-2-yl)propanedioic acid

• ChemBase编号: 119114
• 分子式: C8H12O5
• 平均质量: 188.17788
• 单一同位素质量: 188.06847348
• SMILES: C(C(C(=O)C)(C)C)(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)C)(C)C)C(=O)O
• InChI: InChI=1S/C8H12O5/c1-4(9)8(2,3)5(6(10)11)7(12)13/h5H,1-3H3,(H,10,11)(H,12,13)
• InChIKey: PXLBCRXFFXVBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-3-oxobutan-2-yl)propanedioic acid
• IUPAC传统名: 2-(2-methyl-3-oxobutan-2-yl)propanedioic acid
• 别名: 2-(2-methyl-3-oxobutan-2-yl)malonic acid

登记号

• PubChem SID: 162107314
• PubChem CID: 763064

理论计算性质

• Acid pKa: 2.4972298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1649578
• LogD (pH = 7.4): -3.6802115
• Log P: 0.764822
• 摩尔折射率: 42.4553 cm^3
• 极化性: 16.760836 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true