3-hydroxycyclopent-1-ene-1-carboxylic acid

• ChemBase ID: 127711
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1CC(=CC1O)C(=O)O
• Canonical SMILES: OC1CCC(=C1)C(=O)O
• InChI: InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h3,5,7H,1-2H2,(H,8,9)
• InChIKey: VKJGQKRRULDFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxycyclopent-1-ene-1-carboxylic acid
• IUPAC Traditional name: hocpca
• Synonyms: HOCPCA

Database IDs

• CAS Number: 867178-11-8
• PubChem SID: 162222029
• PubChem CID: 21750168
• Chemspider ID: 26333262
• Wikipedia Title: HOCPCA

CALCULATED PROPERTIES

• Acid pKa: 4.398979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0673606
• LogD (pH = 7.4): -2.8236246
• Log P: 0.06516447
• Molar Refractivity: 31.6363 cm^3
• Polarizability: 12.018731 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true