potassium (1E,3E)-5-oxopenta-1,3-dien-1-olate

• ChemBase ID: 176846
• Molecular Formular: C5H5KO2
• Molecular Mass: 136.1903
• Monoisotopic Mass: 135.99266108
• SMILES: C(=C\C=C\C=O)/[O-].[K+]
• Canonical SMILES: [O-]/C=C/C=C/C=O.[K+]
• InChI: InChI=1S/C5H6O2.K/c6-4-2-1-3-5-7;/h1-6H;/q;+1/p-1/b3-1+,4-2+
• InChIKey: JCNDXJVXBGERCI-LMFJUDGVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1E,3E)-5-oxopenta-1,3-dien-1-olate
• IUPAC Traditional name: potassium (1E,3E)-5-oxopenta-1,3-dien-1-olate
• Synonyms: (2E,4E)-5-Hydroxy-2,4-pentadienal Potassium Salt; Potassium Glutaconate

Database IDs

• CAS Number: 40418-44-8
• PubChem SID: 164232756
• PubChem CID: 6167529

CALCULATED PROPERTIES

• Acid pKa: 10.134667
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31112418
• LogD (pH = 7.4): 0.31033516
• Log P: 0.31113425
• Molar Refractivity: 39.2126 cm^3
• Polarizability: 9.866561 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Brown Solid