4-[2-(4-hydroxy-3,5-dimethylphenyl)pentan-2-yl]-2,6-dimethylphenol

• ChemBase编号: 87101
• 分子式: C21H28O2
• 平均质量: 312.44582
• 单一同位素质量: 312.20893014
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(CCC)C)C
• Canonical SMILES: CCCC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C21H28O2/c1-7-8-21(6,17-9-13(2)19(22)14(3)10-17)18-11-15(4)20(23)16(5)12-18/h9-12,22-23H,7-8H2,1-6H3
• InChIKey: VODSLDFWGKAUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-hydroxy-3,5-dimethylphenyl)pentan-2-yl]-2,6-dimethylphenol
• IUPAC传统名: 4-[2-(4-hydroxy-3,5-dimethylphenyl)pentan-2-yl]-2,6-dimethylphenol
• 别名: 4-[1-(4-hydroxy-3,5-dimethylphenyl)-1-methylbutyl]-2,6-dimethylphenol

登记号

• MDL号: MFCD00068240
• PubChem SID: 162074217
• PubChem CID: 2801681

理论计算性质

• Acid pKa: 10.484578
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.987794
• LogD (pH = 7.4): 6.987443
• Log P: 6.987798
• 摩尔折射率: 108.6419 cm^3
• 极化性: 37.34838 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false