2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl 2-(pyrrolidin-1-yl)acetate

• ChemBase编号: 192903
• 分子式: C20H33NO2
• 平均质量: 319.48152
• 单一同位素质量: 319.2511293
• SMILES: C(=CC(COC(=O)CN1CCCC1)(C)C)=C(CCC=C(C)C)C
• Canonical SMILES: O=C(CN1CCCC1)OCC(C=C=C(CCC=C(C)C)C)(C)C
• InChI: InChI=1S/C20H33NO2/c1-17(2)9-8-10-18(3)11-12-20(4,5)16-23-19(22)15-21-13-6-7-14-21/h9,12H,6-8,10,13-16H2,1-5H3
• InChIKey: WNBOVRCECFAZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl 2-(pyrrolidin-1-yl)acetate
• IUPAC传统名: 2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl 2-(pyrrolidin-1-yl)acetate

登记号

• PubChem SID: 164248813
• PubChem CID: 1784633

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.13799
• LogD (pH = 7.4): 4.400301
• Log P: 4.5093617
• 摩尔折射率: 99.21 cm^3
• 极化性: 38.115143 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds