3-methyl-2-oxobutanoic acid

• ChemBase编号: 3698
• 分子式: C5H8O3
• 平均质量: 116.11522
• 单一同位素质量: 116.04734412
• SMILES: CC(C)C(=O)C(=O)O
• Canonical SMILES: CC(C(=O)C(=O)O)C
• InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
• InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-oxobutanoic acid
• IUPAC传统名: α-oxoisovalerate; α-ketoisovalerate
• 别名: 2-Keto-3-methylbutyric acid; 2-Ketovaline; 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutyric acid; alpha-Ketovaline; 3-Methyl-2-oxobutanoate; 2-Oxo-3-methylbutanoate; 2-Oxoisovalerate; 2-Oxoisopentanoate; Alpha-ketoisovalerate; 2-Ketoisovaleric acid; α-Ketovaline; Alpha-Ketoisovaleric acid; 3-Methyl-2-oxobutanoic acid

登记号

• CAS号: 759-05-7
• MDL号: MFCD00040427
• PubChem SID: 160967136; 46508074
• PubChem CID: 49
• CHEBI ID: 16530
• CHEMBL: 146554
• Chemspider ID: 48
• DrugBank ID: DB04074
• KEGG ID: C00141
• 维基百科标题: Alpha-Ketoisovaleric_acid

理论计算性质

JChem

• Acid pKa: 3.3715856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8053445
• LogD (pH = 7.4): -2.1005332
• Log P: 1.309396
• 摩尔折射率: 27.1911 cm^3
• 极化性: 10.62324 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.49
• LOG S: -0.59
• 溶解度: 3.02e+01 g/l

分子性质

产品相关信息

• 纯度: 95+%

详细说明

DrugBank - DB04074

Drug information: experimental