2-cyano-3,3-dimethyl-4-oxopentanoic acid

• ChemBase编号: 120393
• 分子式: C8H11NO3
• 平均质量: 169.17784
• 单一同位素质量: 169.07389322
• SMILES: C(C(C(=O)C)(C)C)(C(=O)O)C#N
• Canonical SMILES: N#CC(C(C(=O)C)(C)C)C(=O)O
• InChI: InChI=1S/C8H11NO3/c1-5(10)8(2,3)6(4-9)7(11)12/h6H,1-3H3,(H,11,12)
• InChIKey: HIDHGDMDEGNMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-3,3-dimethyl-4-oxopentanoic acid
• IUPAC传统名: 2-cyano-3,3-dimethyl-4-oxopentanoic acid
• 别名: 2-cyano-3,3-dimethyl-4-oxopentanoic acid

登记号

• PubChem SID: 162214746
• PubChem CID: 2771873

理论计算性质

• Acid pKa: 2.841199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7820613
• LogD (pH = 7.4): -2.6677077
• Log P: 0.8227709
• 摩尔折射率: 41.4346 cm^3
• 极化性: 15.987074 Å^3
• 极化表面积: 78.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true