3-ethyl-5-hydroxyadamantane-1-carboxylic acid

• ChemBase编号: 310764
• 分子式: C13H20O3
• 平均质量: 224.2961
• 单一同位素质量: 224.1412445
• SMILES: C12(C(=O)O)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H20O3/c1-2-11-3-9-4-12(6-11,10(14)15)8-13(16,5-9)7-11/h9,16H,2-8H2,1H3,(H,14,15)
• InChIKey: OWTGEISDJULWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxyadamantane-1-carboxylic acid
• IUPAC传统名: 3-ethyl-5-hydroxyadamantane-1-carboxylic acid
• 别名: 3-ethyl-5-hydroxyadamantane-1-carboxylic acid

登记号

• CAS号: 466683-24-9
• MDL号: MFCD02208122

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81665325
• LogD (pH = 7.4): -0.9566218
• Log P: 1.8091848
• 摩尔折射率: 59.1465 cm^3
• 极化性: 23.640326 Å^3
• 极化表面积: 57.53 Å^2