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

• ChemBase ID: 180725
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1(C(=O)O)(C(C(CC1)O)C)c1ccccc1
• Canonical SMILES: CC1C(O)CCC1(C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H16O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)
• InChIKey: METRELNUPXWZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236635
• PubChem CID: 3820034

CALCULATED PROPERTIES

• Acid pKa: 4.419673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0002004
• LogD (pH = 7.4): -0.7590986
• Log P: 2.1136603
• Molar Refractivity: 59.982 cm^3
• Polarizability: 23.62066 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds