ethyl 2-cyano-2-[(2S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]acetate

• ChemBase编号: 180606
• 分子式: C24H35NO2
• 平均质量: 369.5402
• 单一同位素质量: 369.26677937
• SMILES: C\1(=C(/C(=O)OCC)\C#N)/[C@@]2(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CC1)C
• Canonical SMILES: CCOC(=O)/C(=C\1/CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2)/C#N
• InChI: InChI=1S/C24H35NO2/c1-4-27-22(26)18(15-25)20-11-10-19-17-9-8-16-7-5-6-13-23(16,2)21(17)12-14-24(19,20)3/h16-17,19,21H,4-14H2,1-3H3/b20-18-/t16?,17?,19?,21?,23-,24-/m0/s1
• InChIKey: YDVVOXNUMWFYCY-APZPRCIZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-[(2S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]acetate
• IUPAC传统名: ethyl 2-cyano-2-[(2S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]acetate

登记号

• PubChem SID: 164236516
• PubChem CID: 16395017

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.734692
• LogD (pH = 7.4): 5.734692
• Log P: 5.734692
• 摩尔折射率: 107.6592 cm^3
• 极化性: 42.38332 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds