ethyl 2-cyano-2-[(4Z)-2,2-dimethyloxan-4-ylidene]acetate

• ChemBase编号: 119175
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: C(=C\1/CC(OCC1)(C)C)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C\1/CCOC(C1)(C)C)/C#N
• InChI: InChI=1S/C12H17NO3/c1-4-15-11(14)10(8-13)9-5-6-16-12(2,3)7-9/h4-7H2,1-3H3/b10-9-
• InChIKey: VULAFJKFYCZNGX-KTKRTIGZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-[(4Z)-2,2-dimethyloxan-4-ylidene]acetate
• IUPAC传统名: ethyl 2-cyano-2-[(4Z)-2,2-dimethyloxan-4-ylidene]acetate
• 别名: (Z)-ethyl 2-cyano-2-(2,2-dimethyldihydro-2H-pyran-4(3H)-ylidene)acetate

登记号

• PubChem SID: 162107350
• PubChem CID: 1742120

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.585473
• LogD (pH = 7.4): 1.585473
• Log P: 1.585473
• 摩尔折射率: 60.4245 cm^3
• 极化性: 23.186262 Å^3
• 极化表面积: 59.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true