4-[1-(4-hydroxy-3,5-dimethylphenyl)-1-phenylethyl]-2,6-dimethylphenol

• ChemBase编号: 85123
• 分子式: C24H26O2
• 平均质量: 346.46204
• 单一同位素质量: 346.19328007
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(c1ccccc1)C)C
• Canonical SMILES: Cc1cc(cc(c1O)C)C(c1cc(C)c(c(c1)C)O)(c1ccccc1)C
• InChI: InChI=1S/C24H26O2/c1-15-11-20(12-16(2)22(15)25)24(5,19-9-7-6-8-10-19)21-13-17(3)23(26)18(4)14-21/h6-14,25-26H,1-5H3
• InChIKey: BUGLKPUHRTVBDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00277269
• PubChem SID: 162072239
• PubChem CID: 2795146

理论计算性质

• Acid pKa: 10.376954
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 7.232459
• LogD (pH = 7.4): 7.2320094
• Log P: 7.232465
• 摩尔折射率: 109.9186 cm^3
• 极化性: 41.43493 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false