3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase编号: 114784
• 分子式: C11H18O3
• 平均质量: 198.25882
• 单一同位素质量: 198.12559444
• SMILES: C12(C(C(C(C1O)C(=O)O)CC2)(C)C)C
• Canonical SMILES: OC(=O)C1C(O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C11H18O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-8,12H,4-5H2,1-3H3,(H,13,14)
• InChIKey: GQGMGCVFWBFOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC传统名: 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• 别名: (1R,2R,3R,4S)-3-Hydroxy-4,7,7-trimethyl-bicyclo[2.2.1]heptane-2-carboxylic acid

登记号

• MDL号: MFCD01111358
• PubChem SID: 162101071
• PubChem CID: 2750884

理论计算性质

• Acid pKa: 4.5971303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41508788
• LogD (pH = 7.4): -1.3607464
• Log P: 1.3681098
• 摩尔折射率: 51.4002 cm^3
• 极化性: 20.69113 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.519

产品相关信息

• 纯度: 95+%