methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 113498
• 分子式: C12H20O3
• 平均质量: 212.2854
• 单一同位素质量: 212.1412445
• SMILES: C12(C(C(C(C1)O)(CC2)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(C1)O)C
• InChI: InChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3
• InChIKey: AHPQOPKHAHUIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
• IUPAC传统名: methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
• 别名: 3-Hydroxy-4,7,7-trimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid methyl ester

登记号

• CAS号: 139615-62-6
• PubChem SID: 162100173
• PubChem CID: 2770861

理论计算性质

• Acid pKa: 14.653711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6270916
• LogD (pH = 7.4): 1.6270916
• Log P: 1.6270916
• 摩尔折射率: 56.2757 cm^3
• 极化性: 22.771973 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.781

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds