3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase编号: 11671
• 分子式: C11H18O3
• 平均质量: 198.25882
• 单一同位素质量: 198.12559444
• SMILES: C12(C(C(C(C1)O)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(C1)O)C
• InChI: InChI=1S/C11H18O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h7,12H,4-6H2,1-3H3,(H,13,14)
• InChIKey: XGYBHRIFVITMPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 93257-31-9
• MDL号: MFCD06799424
• PubChem SID: 160974978
• PubChem CID: 2770470

理论计算性质

• Acid pKa: 4.5799394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51290387
• LogD (pH = 7.4): -1.2620606
• Log P: 1.4811976
• 摩尔折射率: 51.5066 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: 1.517

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

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