5-[3-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylpentane-2,3-diol

• ChemBase编号: 305667
• 分子式: C15H24O3
• 平均质量: 252.34926
• 单一同位素质量: 252.17254463
• SMILES: c1(c(ccc(c1C)CCC(C(C)(C)O)O)C)CO
• Canonical SMILES: OCc1c(C)ccc(c1C)CCC(C(O)(C)C)O
• InChI: InChI=1S/C15H24O3/c1-10-5-6-12(11(2)13(10)9-16)7-8-14(17)15(3,4)18/h5-6,14,16-18H,7-9H2,1-4H3
• InChIKey: PLGHYUTUQTWICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylpentane-2,3-diol
• IUPAC传统名: 5-[3-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylpentane-2,3-diol
• 别名: BBP02239

理论计算性质

• Acid pKa: 13.817263
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2654357
• LogD (pH = 7.4): 2.2654355
• Log P: 2.2654357
• 摩尔折射率: 74.1477 cm^3
• 极化性: 28.520607 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil