2-[(1E)-cyclopentylidene]propanoic acid

• ChemBase ID: 236497
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=C1CCCC1)(C(=O)O)C
• Canonical SMILES: CC(=C1CCCC1)C(=O)O
• InChI: InChI=1S/C8H12O2/c1-6(8(9)10)7-4-2-3-5-7/h2-5H2,1H3,(H,9,10)
• InChIKey: CWUGOLONOBYVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-cyclopentylidene]propanoic acid
• IUPAC Traditional name: 2-[(1E)-cyclopentylidene]propanoic acid
• Synonyms: 2-cyclopentylidenepropanoic acid

Database IDs

• MDL Number: MFCD13192695
• PubChem SID: 164292407
• PubChem CID: 12807238

CALCULATED PROPERTIES

• Acid pKa: 4.9290137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3100917
• LogD (pH = 7.4): -0.45215648
• Log P: 1.9839054
• Molar Refractivity: 39.0038 cm^3
• Polarizability: 15.010765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%