5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid

• ChemBase编号: 169595
• 分子式: C15H22O3
• 平均质量: 250.33338
• 单一同位素质量: 250.15689456
• SMILES: c1c(ccc(c1C)OCCCC(C)(C)C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCC(C(=O)O)(C)C
• InChI: InChI=1S/C15H22O3/c1-11-6-7-13(12(2)10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
• InChIKey: STDPGZDKUIITHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
• IUPAC传统名: 5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
• 别名: 5-(2,4-Dimethylphenoxy)-2,2-dimethylpentanoic Acid; Gemfibrozil Impurity; iso-Gemfibrozil (Gemfibrozil Impurity)

登记号

• CAS号: 86837-66-3
• PubChem SID: 162263727
• PubChem CID: 29980747

理论计算性质

• Acid pKa: 4.557652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4014564
• LogD (pH = 7.4): 1.6278507
• Log P: 4.3896437
• 摩尔折射率: 71.8191 cm^3
• 极化性: 27.9333 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - G305745

Gemfibrozil impurity.

参考文献

• Haky, J.E., et al.: J. Chromatography, 264, 287 (1983)