5-ethyl-3-methylnonane-2,4-diol

• ChemBase编号: 109623
• 分子式: C12H26O2
• 平均质量: 202.33364
• 单一同位素质量: 202.19328007
• SMILES: CCCCC(CC)C(O)C(C)C(C)O
• Canonical SMILES: CCCCC(C(C(C(O)C)C)O)CC
• InChI: InChI=1S/C12H26O2/c1-5-7-8-11(6-2)12(14)9(3)10(4)13/h9-14H,5-8H2,1-4H3
• InChIKey: LJGRJTMTDBCJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-methylnonane-2,4-diol
• IUPAC传统名: 5-ethyl-3-methylnonane-2,4-diol
• 别名: 5-ETHYL-3-METHYL-2,4-NONANEDIOL

登记号

• CAS号: 6628-31-5
• PubChem SID: 162095312
• PubChem CID: 246926

理论计算性质

• Acid pKa: 14.5215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.829524
• LogD (pH = 7.4): 2.829524
• Log P: 2.829524
• 摩尔折射率: 60.072598 cm^3
• 极化性: 24.070908 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05211903

MP Biomedicals Rare Chemical collection