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

• ChemBase ID: 181825
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid

Database IDs

• PubChem SID: 164237735
• PubChem CID: 2842472

CALCULATED PROPERTIES

• Acid pKa: 4.2876015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2630174
• LogD (pH = 7.4): -0.47281104
• Log P: 2.4991746
• Molar Refractivity: 59.0568 cm^3
• Polarizability: 23.076258 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds