1-[4-(propan-2-yloxy)phenyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 311714
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: C1(C(=O)O)(c2ccc(OC(C)C)cc2)CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C15H20O3/c1-11(2)18-13-7-5-12(6-8-13)15(14(16)17)9-3-4-10-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)
• InChIKey: IUTGIXZMOZAFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yloxy)phenyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(4-isopropoxyphenyl)cyclopentane-1-carboxylic acid
• 别名: 1-(4-isopropoxyphenyl)cyclopentanecarboxylic acid

登记号

• CAS号: 74316-96-4
• MDL号: MFCD03161239

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5736365
• LogD (pH = 7.4): 0.82541996
• Log P: 3.751118
• 摩尔折射率: 69.4715 cm^3
• 极化性: 27.354374 Å^3
• 极化表面积: 46.53 Å^2