penta-2,4-dienoic acid

• ChemBase ID: 795687
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C(=O)(C=CC=C)O
• Canonical SMILES: C=CC=CC(=O)O
• InChI: InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)
• InChIKey: SDVVLIIVFBKBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: penta-2,4-dienoic acid
• IUPAC Traditional name: 2,4-pentadienoic acid
• Synonyms: Penta-2,4-dienoic acid

Database IDs

• CAS Number: 626-99-3

CALCULATED PROPERTIES

• Acid pKa: 4.8948483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35923457
• LogD (pH = 7.4): -1.4071062
• Log P: 1.060163
• Molar Refractivity: 27.61 cm^3
• Polarizability: 9.979392 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%