ethyl (2Z)-2-cyano-3-(2,2-dimethyloxan-4-yl)prop-2-enoate

• ChemBase编号: 120422
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: C(=C\C1CC(OCC1)(C)C)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\C1CCOC(C1)(C)C)/C#N
• InChI: InChI=1S/C13H19NO3/c1-4-16-12(15)11(9-14)7-10-5-6-17-13(2,3)8-10/h7,10H,4-6,8H2,1-3H3/b11-7-
• InChIKey: YDFKHOVFNWIXOF-XFFZJAGNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z)-2-cyano-3-(2,2-dimethyloxan-4-yl)prop-2-enoate
• IUPAC传统名: ethyl (2Z)-2-cyano-3-(2,2-dimethyloxan-4-yl)prop-2-enoate
• 别名: (Z)-ethyl 2-cyano-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acrylate

登记号

• PubChem SID: 162214775
• PubChem CID: 5337463

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0736995
• LogD (pH = 7.4): 2.0736995
• Log P: 2.0736995
• 摩尔折射率: 65.2921 cm^3
• 极化性: 25.020739 Å^3
• 极化表面积: 59.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true