2-(2,2,3-trimethylcyclopentyl)ethyl 2-hydroxybenzoate

• ChemBase编号: 185501
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: c1(C(=O)OCCC2C(C(CC2)C)(C)C)c(O)cccc1
• Canonical SMILES: CC1CCC(C1(C)C)CCOC(=O)c1ccccc1O
• InChI: InChI=1S/C17H24O3/c1-12-8-9-13(17(12,2)3)10-11-20-16(19)14-6-4-5-7-15(14)18/h4-7,12-13,18H,8-11H2,1-3H3
• InChIKey: CQHBKNOHIHYVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2,3-trimethylcyclopentyl)ethyl 2-hydroxybenzoate
• IUPAC传统名: 2-(2,2,3-trimethylcyclopentyl)ethyl 2-hydroxybenzoate

登记号

• PubChem SID: 164241411
• PubChem CID: 2832761

理论计算性质

• Acid pKa: 9.719639
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2335463
• LogD (pH = 7.4): 5.231513
• Log P: 5.2335725
• 摩尔折射率: 79.4585 cm^3
• 极化性: 31.19717 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds