cycloprop-2-ene-1-carboxylic acid

• ChemBase ID: 126815
• Molecular Formular: C4H4O2
• Molecular Mass: 84.07336
• Monoisotopic Mass: 84.02112937
• SMILES: OC(=O)C1C=C1
• Canonical SMILES: OC(=O)C1C=C1
• InChI: InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1-3H,(H,5,6)
• InChIKey: DBWAQSJZNKRLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloprop-2-ene-1-carboxylic acid
• IUPAC Systematic name: Cycloprop-2-ene-1-carboxylic acid
• IUPAC Traditional name: cycloprop-2-ene-1-carboxylic acid
• Synonyms: Cycloprop-2-ene carboxylic acid

Database IDs

• PubChem SID: 162221142
• PubChem CID: 25241629
• CHEMBL: 1213481
• Chemspider ID: 21782462
• Wikipedia Title: Cycloprop-2-ene_carboxylic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.1489472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1725868
• LogD (pH = 7.4): -2.873006
• Log P: 0.19452885
• Molar Refractivity: 21.1595 cm^3
• Polarizability: 7.6945453 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.816
• pKa: 4.246
• pKb: 9.751