2-(cyclopent-1-en-1-yl)propanoic acid

• ChemBase ID: 240622
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=O)(C(C1=CCCC1)C)O
• Canonical SMILES: OC(=O)C(C1=CCCC1)C
• InChI: InChI=1S/C8H12O2/c1-6(8(9)10)7-4-2-3-5-7/h4,6H,2-3,5H2,1H3,(H,9,10)
• InChIKey: CQIAXGXUTFQFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopent-1-en-1-yl)propanoic acid
• IUPAC Traditional name: 2-(cyclopent-1-en-1-yl)propanoic acid
• Synonyms: 2-(cyclopent-1-en-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD19228293
• PubChem SID: 164296532
• PubChem CID: 12294721

CALCULATED PROPERTIES

• Acid pKa: 4.755223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95565706
• LogD (pH = 7.4): -0.820928
• Log P: 1.7715961
• Molar Refractivity: 39.2445 cm^3
• Polarizability: 15.010765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%