(2E,4E)-3-methyl-5-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]penta-2,4-dienenitrile

• ChemBase编号: 174407
• 分子式: C15H21N
• 平均质量: 215.33394
• 单一同位素质量: 215.16739968
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C#N)/C)C
• Canonical SMILES: N#C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3/b8-7+,12-9+
• InChIKey: YOYODHNOTKUUDY-ANKZSMJWSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-3-methyl-5-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]penta-2,4-dienenitrile
• IUPAC传统名: (2E,4E)-3-methyl-5-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]penta-2,4-dienenitrile
• 别名: 3-Methyl-5-[(2,6,6-trimethylcyclohex-3,3,7,7,7-d5)-1-enyl]penta-2,4-dienenitrile; 3-Methyl-5-[2,6,6-trimethyl-1-(cyclohexen-d5)-1-yl]-penta-2,4-dienenitrile

登记号

• CAS号: 1185235-72-6
• PubChem SID: 164230317
• PubChem CID: 45039923

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9411907
• LogD (pH = 7.4): 3.9411907
• Log P: 3.9411907
• 摩尔折射率: 71.8509 cm^3
• 极化性: 26.800743 Å^3
• 极化表面积: 23.79 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: Dichloromethane; Ether; Ethyl Acetate; Hexane
• 外观: Pale Yellow Oil