3-methylcyclopent-1-ene-1-carboxylic acid

• ChemBase ID: 237591
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(=CC(CC1)C)C(=O)O
• Canonical SMILES: CC1CCC(=C1)C(=O)O
• InChI: InChI=1S/C7H10O2/c1-5-2-3-6(4-5)7(8)9/h4-5H,2-3H2,1H3,(H,8,9)
• InChIKey: BHXYEQYQQGUQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopent-1-ene-1-carboxylic acid
• IUPAC Traditional name: 3-methylcyclopent-1-ene-1-carboxylic acid
• Synonyms: 3-methylcyclopent-1-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD19228815
• PubChem SID: 164293501
• PubChem CID: 12779737

CALCULATED PROPERTIES

• Acid pKa: 4.8440957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84100896
• LogD (pH = 7.4): -0.9302519
• Log P: 1.5829946
• Molar Refractivity: 34.6694 cm^3
• Polarizability: 13.175363 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%