4,5-dimethyl-2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

• ChemBase编号: 209627
• 分子式: C18H32O
• 平均质量: 264.44608
• 单一同位素质量: 264.24531564
• SMILES: C12(C(C3CC(C(CC3O)C)C)CC(C1(C)C)CC2)C
• Canonical SMILES: OC1CC(C)C(CC1C1CC2C(C1(C)CC2)(C)C)C
• InChI: InChI=1S/C18H32O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h11-16,19H,6-10H2,1-5H3
• InChIKey: UNCFQTHQEXAQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
• IUPAC传统名: 4,5-dimethyl-2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

登记号

• PubChem SID: 164265537
• PubChem CID: 4835705

理论计算性质

• Acid pKa: 19.6168
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.3741293
• LogD (pH = 7.4): 4.3741293
• Log P: 4.3741293
• 摩尔折射率: 80.1875 cm^3
• 极化性: 32.336975 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