5-hydroxypenta-2,4-dienal

• ChemBase ID: 127579
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: O=C/C=C/C=C/O
• Canonical SMILES: O/C=C/C=C/C=O
• InChI: InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-6H
• InChIKey: WFSXUTWNNVIIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypenta-2,4-dienal
• IUPAC Traditional name: 5-hydroxypenta-2,4-dienal
• Synonyms: Glutacondialdehyde; Glutaconic aldehyde; Glutaconic dialdehyde; Pentenedial; Glutaconaldehyde

Database IDs

• CAS Number: 821-42-1
• PubChem SID: 162221898
• PubChem CID: 6011936
• Chemspider ID: 4779496
• Wikipedia Title: Glutaconaldehyde

CALCULATED PROPERTIES

• Acid pKa: 10.134667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31112418
• LogD (pH = 7.4): 0.31033516
• Log P: 0.31113425
• Molar Refractivity: 28.6623 cm^3
• Polarizability: 10.155393 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true