4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol

• ChemBase编号: 87105
• 分子式: C20H24O2
• 平均质量: 296.40336
• 单一同位素质量: 296.17763001
• SMILES: Oc1c(cc(cc1)C1(c2ccc(c(c2)C)O)CCCCC1)C
• Canonical SMILES: Oc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H24O2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13,21-22H,3-5,10-11H2,1-2H3
• InChIKey: SVOBELCYOCEECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
• IUPAC传统名: 4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
• 别名: 4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol

登记号

• MDL号: MFCD00086141
• PubChem SID: 162074221
• PubChem CID: 75386

理论计算性质

• Acid pKa: 10.117242
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.9417877
• LogD (pH = 7.4): 5.9409704
• Log P: 5.941798
• 摩尔折射率: 101.3583 cm^3
• 极化性: 34.92198 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