methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate

• ChemBase编号: 235373
• 分子式: C11H17NO3
• 平均质量: 211.25758
• 单一同位素质量: 211.12084341
• SMILES: C(C(=O)C(C)(C)C)(C(=O)OC)CCC#N
• Canonical SMILES: N#CCCC(C(=O)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C11H17NO3/c1-11(2,3)9(13)8(6-5-7-12)10(14)15-4/h8H,5-6H2,1-4H3
• InChIKey: OBAIUDWEBDTTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate
• IUPAC传统名: methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate
• 别名: methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate

登记号

• MDL号: MFCD22196392
• PubChem SID: 164291283
• PubChem CID: 71755497

理论计算性质

• Acid pKa: 11.564523
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.113769
• LogD (pH = 7.4): 2.11374
• Log P: 2.1137695
• 摩尔折射率: 55.4316 cm^3
• 极化性: 21.705837 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.702

产品相关信息

• 纯度: 95%