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

• ChemBase编号: 209220
• 分子式: C17H24O
• 平均质量: 244.37186
• 单一同位素质量: 244.18271539
• SMILES: C12C(c3c(cc(cc3)C)O)CC(C(C1C)(C)C)C2
• Canonical SMILES: Cc1ccc(c(c1)O)C1CC2CC1C(C2(C)C)C
• InChI: InChI=1S/C17H24O/c1-10-5-6-13(16(18)7-10)15-9-12-8-14(15)11(2)17(12,3)4/h5-7,11-12,14-15,18H,8-9H2,1-4H3
• InChIKey: GAFLGZGJEOWWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265130
• PubChem CID: 3572630

理论计算性质

• Acid pKa: 10.545676
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8379164
• LogD (pH = 7.4): 4.837611
• Log P: 4.83792
• 摩尔折射率: 75.538 cm^3
• 极化性: 29.606726 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

• 简要说明: Isomers (5:1)
• 分类: Derivatives & analogs of Natural Compounds