4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylphenol

• ChemBase编号: 121625
• 分子式: C15H20O
• 平均质量: 216.3187
• 单一同位素质量: 216.15141526
• SMILES: c1(C2C3CC(C2)CC3)cc(c(c(c1)C)O)C
• Canonical SMILES: Oc1c(C)cc(cc1C)C1CC2CC1CC2
• InChI: InChI=1S/C15H20O/c1-9-5-13(6-10(2)15(9)16)14-8-11-3-4-12(14)7-11/h5-6,11-12,14,16H,3-4,7-8H2,1-2H3
• InChIKey: OYGWGOYYCCNMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylphenol
• IUPAC传统名: 4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylphenol
• 别名: 4-(bicyclo[2.2.1]heptan-2-yl)-2,6-dimethylphenol

登记号

• PubChem SID: 162215978
• PubChem CID: 586068

理论计算性质

• Acid pKa: 10.957651
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.477255
• LogD (pH = 7.4): 4.4771366
• Log P: 4.4772563
• 摩尔折射率: 67.0069 cm^3
• 极化性: 25.835571 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true