7-oxoheptanoic acid

• ChemBase ID: 111979
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: OC(=O)CCCCCC=O
• Canonical SMILES: O=CCCCCCC(=O)O
• InChI: InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)
• InChIKey: OOFMTFUTWFAVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxoheptanoic acid
• IUPAC Traditional name: 7-oxoheptanoic acid
• Synonyms: 6-KETOHEPTANOIC ACID

Database IDs

• CAS Number: 3128-07-2
• PubChem SID: 162096925
• PubChem CID: 169732

CALCULATED PROPERTIES

• Acid pKa: 4.592024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18094458
• LogD (pH = 7.4): -1.9565367
• Log P: 0.7766068
• Molar Refractivity: 36.4146 cm^3
• Polarizability: 14.260973 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30°C
• Boiling Point: 138°C