2-methyl-4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

• ChemBase编号: 119525
• 分子式: C17H24O
• 平均质量: 244.37186
• 单一同位素质量: 244.18271539
• SMILES: C12(C(C(CC1c1cc(c(cc1)O)C)CC2)(C)C)C
• Canonical SMILES: Oc1ccc(cc1C)C1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C17H24O/c1-11-9-12(5-6-15(11)18)14-10-13-7-8-17(14,4)16(13,2)3/h5-6,9,13-14,18H,7-8,10H2,1-4H3
• InChIKey: IPMPHMRYTZWESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• IUPAC传统名: 2-methyl-4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• 别名: 2-methyl-4-((1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol

登记号

• PubChem SID: 162108070
• PubChem CID: 4834348

理论计算性质

• Acid pKa: 10.587088
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8509445
• LogD (pH = 7.4): 4.8506675
• Log P: 4.850948
• 摩尔折射率: 75.4645 cm^3
• 极化性: 29.606163 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