methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

• ChemBase编号: 291785
• 分子式: C11H18O3
• 平均质量: 198.25882
• 单一同位素质量: 198.12559444
• SMILES: COC(=O)C12CCC(CO)(CC1)CC2
• Canonical SMILES: OCC12CCC(CC1)(CC2)C(=O)OC
• InChI: InChI=1S/C11H18O3/c1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h12H,2-8H2,1H3
• InChIKey: CNDFZCWNUACFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate
• IUPAC传统名: methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate
• 别名: Methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

登记号

• CAS号: 94994-15-7
• MDL号: MFCD14706160
• PubChem SID: 180677316
• PubChem CID: 46864123

理论计算性质

• Acid pKa: 18.485085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.434634
• LogD (pH = 7.4): 1.434634
• Log P: 1.434634
• 摩尔折射率: 52.1122 cm^3
• 极化性: 20.93697 Å^3
• 极化表面积: 46.53 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+%