bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate

• ChemBase编号: 79928
• 分子式: C11H16O2
• 平均质量: 180.24354
• 单一同位素质量: 180.11502975
• SMILES: O(C(=O)C)CC1C2C=CC(C1)CC2
• Canonical SMILES: CC(=O)OCC1CC2CCC1C=C2
• InChI: InChI=1S/C11H16O2/c1-8(12)13-7-11-6-9-2-4-10(11)5-3-9/h2,4,9-11H,3,5-7H2,1H3
• InChIKey: JXDQGPOVAYXKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate
• IUPAC传统名: bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate
• 别名: bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate

登记号

• MDL号: MFCD00218716
• PubChem SID: 162044691
• PubChem CID: 2775620

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7852223
• LogD (pH = 7.4): 1.7852223
• Log P: 1.7852223
• 摩尔折射率: 51.5694 cm^3
• 极化性: 20.05435 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true