ethyl 2-cyano-2-[(4E)-2-ethyl-2-methyloxan-4-ylidene]acetate

• ChemBase编号: 119186
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: C(=C\1/CC(OCC1)(CC)C)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C/1\CCOC(C1)(C)CC)/C#N
• InChI: InChI=1S/C13H19NO3/c1-4-13(3)8-10(6-7-17-13)11(9-14)12(15)16-5-2/h4-8H2,1-3H3/b11-10+
• InChIKey: UDSWVPPKUVBGBT-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-[(4E)-2-ethyl-2-methyloxan-4-ylidene]acetate
• IUPAC传统名: ethyl 2-cyano-2-[(4E)-2-ethyl-2-methyloxan-4-ylidene]acetate
• 别名: (E)-ethyl 2-cyano-2-(2-ethyl-2-methyldihydro-2H-pyran-4(3H)-ylidene)acetate

登记号

• PubChem SID: 162107855
• PubChem CID: 6371127

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1079953
• LogD (pH = 7.4): 2.1079953
• Log P: 2.1079953
• 摩尔折射率: 64.9485 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