1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate

• ChemBase编号: 195071
• 分子式: C17H22O3
• 平均质量: 274.35478
• 单一同位素质量: 274.15689456
• SMILES: C12(C(C(CC1OC(=O)c1ccc(cc1)O)CC2)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)O)OC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3
• InChIKey: WZBMPPVYPMMRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
• IUPAC传统名: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate

登记号

• PubChem SID: 164250981
• PubChem CID: 4593731

理论计算性质

• Acid pKa: 8.496441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1807575
• LogD (pH = 7.4): 4.147971
• Log P: 4.1811924
• 摩尔折射率: 77.1172 cm^3
• 极化性: 30.465555 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds