1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 310687
• 分子式: C16H22O3
• 平均质量: 262.34408
• 单一同位素质量: 262.15689456
• SMILES: C1(C(=O)O)(c2cc(OCCCC)ccc2)CCCC1
• Canonical SMILES: CCCCOc1cccc(c1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C16H22O3/c1-2-3-11-19-14-8-6-7-13(12-14)16(15(17)18)9-4-5-10-16/h6-8,12H,2-5,9-11H2,1H3,(H,17,18)
• InChIKey: BMLFANTYXLEGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid
• 别名: 1-(3-butoxyphenyl)cyclopentanecarboxylic acid

登记号

• CAS号: 74316-94-2
• MDL号: MFCD00431948

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0057597
• LogD (pH = 7.4): 1.2847414
• Log P: 4.301634
• 摩尔折射率: 74.1777 cm^3
• 极化性: 29.195385 Å^3
• 极化表面积: 46.53 Å^2