methyl 3,5-dioxohexanoate

• ChemBase ID: 288132
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: CC(=O)CC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)CC(=O)C
• InChI: InChI=1S/C7H10O4/c1-5(8)3-6(9)4-7(10)11-2/h3-4H2,1-2H3
• InChIKey: JUKCTOHWTHYRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dioxohexanoate
• IUPAC Traditional name: methyl 3,5-dioxohexanoate
• Synonyms: Methyl 3,5-dioxohexanoate

Database IDs

• CAS Number: 29736-80-9
• MDL Number: MFCD12547105
• PubChem SID: 180673663
• PubChem CID: 538296

CALCULATED PROPERTIES

• Acid pKa: 8.473441
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5991285
• LogD (pH = 7.4): 0.5644072
• Log P: 0.36625627
• Molar Refractivity: 37.2032 cm^3
• Polarizability: 14.646735 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%