1-methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase编号: 288452
• 分子式: C14H20O2
• 平均质量: 220.3074
• 单一同位素质量: 220.14632988
• SMILES: O=C(C1C2CC(C=C2)C1)OC1(C)CCCC1
• Canonical SMILES: O=C(C1CC2CC1C=C2)OC1(C)CCCC1
• InChI: InChI=1S/C14H20O2/c1-14(6-2-3-7-14)16-13(15)12-9-10-4-5-11(12)8-10/h4-5,10-12H,2-3,6-9H2,1H3
• InChIKey: KRJJDXSTPKETCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC传统名: 1-methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• 别名: 1-Methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

登记号

• CAS号: 369648-89-5
• PubChem SID: 180673983
• PubChem CID: 21960938

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.975151
• LogD (pH = 7.4): 2.975151
• Log P: 2.975151
• 摩尔折射率: 63.477 cm^3
• 极化性: 24.85028 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

分子性质

产品相关信息

• 纯度: 95+%; 97%