2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

• ChemBase编号: 208961
• 分子式: C17H24O
• 平均质量: 244.37186
• 单一同位素质量: 244.18271539
• SMILES: C12C(c3c(c(ccc3)C)O)CC(C(C1C)(C)C)C2
• Canonical SMILES: CC1C2CC(C1(C)C)CC2c1cccc(c1O)C
• InChI: InChI=1S/C17H24O/c1-10-6-5-7-13(16(10)18)15-9-12-8-14(15)11(2)17(12,3)4/h5-7,11-12,14-15,18H,8-9H2,1-4H3
• InChIKey: SIGXUQHUFHAALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• IUPAC传统名: 2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

登记号

• PubChem SID: 164264871
• PubChem CID: 4834958

理论计算性质

• Acid pKa: 10.810412
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.837918
• LogD (pH = 7.4): 4.8377523
• Log P: 4.83792
• 摩尔折射率: 75.538 cm^3
• 极化性: 29.607891 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds