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

• ChemBase编号: 79398
• 分子式: C23H30O2
• 平均质量: 338.4831
• 单一同位素质量: 338.2245802
• SMILES: Oc1c(cc(cc1C)C1(c2cc(c(c(c2)C)O)C)CC(C)CCC1)C
• Canonical SMILES: CC1CCCC(C1)(c1cc(C)c(c(c1)C)O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C23H30O2/c1-14-7-6-8-23(13-14,19-9-15(2)21(24)16(3)10-19)20-11-17(4)22(25)18(5)12-20/h9-12,14,24-25H,6-8,13H2,1-5H3
• InChIKey: JMSYELVGVMWSKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00096782
• PubChem SID: 162044161
• PubChem CID: 2775047

理论计算性质

• Acid pKa: 10.47342
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 7.255656
• LogD (pH = 7.4): 7.2552953
• Log P: 7.25566
• 摩尔折射率: 115.9893 cm^3
• 极化性: 40.30195 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false