(2E,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienenitrile

• ChemBase编号: 176090
• 分子式: C15H19NO
• 平均质量: 229.31746
• 单一同位素质量: 229.14666423
• SMILES: C1C(=O)C=C(C(C1(C)C)/C=C/C(=C/C#N)/C)C
• Canonical SMILES: N#C/C=C(/C=C/C1C(=CC(=O)CC1(C)C)C)\C
• InChI: InChI=1S/C15H19NO/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,14H,10H2,1-4H3/b6-5+,11-7+
• InChIKey: WLVJUFWJOCVQKX-LCAICKDSSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienenitrile
• IUPAC传统名: (2E,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienenitrile
• 别名: 3-Methyl-5-(2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-2,4-pentadienenitrile; (3-Oxo-α-ionylidene)acetonitrile

登记号

• PubChem SID: 164232000
• PubChem CID: 13629024

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.165376
• LogD (pH = 7.4): 3.165376
• Log P: 3.165376
• 摩尔折射率: 72.7356 cm^3
• 极化性: 26.830503 Å^3
• 极化表面积: 40.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ether; Ethyl Acetate
• 外观: Yellow Oil