2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid

• ChemBase编号: 181825
• 分子式: C13H14O3
• 平均质量: 218.24846
• 单一同位素质量: 218.09429431
• SMILES: C1(C(C(=O)CC1)C)(C(=O)O)c1ccccc1
• Canonical SMILES: CC1C(=O)CCC1(C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H14O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
• InChIKey: ZUJNZQBIDOPAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid
• IUPAC传统名: 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid

登记号

• PubChem SID: 164237735
• PubChem CID: 2842472

理论计算性质

• Acid pKa: 4.2876015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2630174
• LogD (pH = 7.4): -0.47281104
• Log P: 2.4991746
• 摩尔折射率: 59.0568 cm^3
• 极化性: 23.076258 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds