1-(3-methoxy-4-methylphenyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 272228
• 分子式: C14H18O3
• 平均质量: 234.29092
• 单一同位素质量: 234.12559444
• SMILES: C1(c2cc(c(cc2)C)OC)(C(=O)O)CCCC1
• Canonical SMILES: COc1cc(ccc1C)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C14H18O3/c1-10-5-6-11(9-12(10)17-2)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: BJEXAQNLMVNICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)cyclopentane-1-carboxylic acid
• 别名: 1-(3-methoxy-4-methylphenyl)cyclopentane-1-carboxylic acid

登记号

• MDL号: MFCD08444757
• PubChem SID: 164328138
• PubChem CID: 16228195

理论计算性质

• Acid pKa: 4.3320265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2965274
• LogD (pH = 7.4): 0.5517101
• Log P: 3.4911563
• 摩尔折射率: 65.3453 cm^3
• 极化性: 25.439157 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

理化性质

• 熔点: 163 - 165°C
• 疏水性(logP): 3.294

产品相关信息

• 纯度: 95%