6-methyl-4-oxo-4H-pyran-2-carboxylic acid

• ChemBase ID: 72272
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: c1c(oc(cc1=O)C(=O)O)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)O
• InChI: InChI=1S/C7H6O4/c1-4-2-5(8)3-6(11-4)7(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: DUQMMGMBPDCKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-4H-pyran-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxopyran-2-carboxylic acid
• Synonyms: 6-Methyl-4-oxo-4H-pyran-2-carboxylic acid

Database IDs

• MDL Number: MFCD00128539
• PubChem SID: 162104158
• PubChem CID: 422942

CALCULATED PROPERTIES

• Acid pKa: 2.7072134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.299905
• LogD (pH = 7.4): -3.0797913
• Log P: 0.42087877
• Molar Refractivity: 39.0599 cm^3
• Polarizability: 13.807897 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT