ethyl 2-cyano-2-(cyclohex-1-en-1-yl)acetate

• ChemBase编号: 108009
• 分子式: C11H15NO2
• 平均质量: 193.2423
• 单一同位素质量: 193.11027873
• SMILES: CCOC(=O)C(C#N)C1=CCCCC1
• Canonical SMILES: CCOC(=O)C(C1=CCCCC1)C#N
• InChI: InChI=1S/C11H15NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h6,10H,2-5,7H2,1H3
• InChIKey: IJVCBKDAQOGJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-(cyclohex-1-en-1-yl)acetate
• IUPAC传统名: ethyl 2-cyano-2-(cyclohex-1-en-1-yl)acetate
• 别名: ETHYL-α-1-CYCLOHEXENYLCYANOACETATE

登记号

• PubChem SID: 162106122
• PubChem CID: 12598275

理论计算性质

• Acid pKa: 15.140841
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9685082
• LogD (pH = 7.4): 1.9685082
• Log P: 1.9685082
• 摩尔折射率: 54.0597 cm^3
• 极化性: 20.63378 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05205737

MP Biomedicals Rare Chemical collection