4-cyano-2-methyl-3-(3-oxobutyl)butan-2-yl acetate

• ChemBase编号: 80165
• 分子式: C12H19NO3
• 平均质量: 225.28416
• 单一同位素质量: 225.13649347
• SMILES: N#CCC(C(OC(=O)C)(C)C)CCC(=O)C
• Canonical SMILES: N#CCC(C(OC(=O)C)(C)C)CCC(=O)C
• InChI: InChI=1S/C12H19NO3/c1-9(14)5-6-11(7-8-13)12(3,4)16-10(2)15/h11H,5-7H2,1-4H3
• InChIKey: GYMQJDBBAFVHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-2-methyl-3-(3-oxobutyl)butan-2-yl acetate
• IUPAC传统名: 4-cyano-2-methyl-3-(3-oxobutyl)butan-2-yl acetate
• 别名: 2-(cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate

登记号

• MDL号: MFCD00144165
• PubChem SID: 162067285
• PubChem CID: 2724745

理论计算性质

• Acid pKa: 19.511948
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9448001
• LogD (pH = 7.4): 0.9448001
• Log P: 0.9448001
• 摩尔折射率: 59.8782 cm^3
• 极化性: 23.53831 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true