methyl 6-methyl-2,4-dioxoheptanoate

• ChemBase ID: 227687
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(=O)(C(=O)OC)CC(=O)CC(C)C
• Canonical SMILES: COC(=O)C(=O)CC(=O)CC(C)C
• InChI: InChI=1S/C9H14O4/c1-6(2)4-7(10)5-8(11)9(12)13-3/h6H,4-5H2,1-3H3
• InChIKey: APRLUWGULLBYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-2,4-dioxoheptanoate
• IUPAC Traditional name: methyl 6-methyl-2,4-dioxoheptanoate

Database IDs

• PubChem SID: 164283597
• PubChem CID: 28843507

CALCULATED PROPERTIES

• Acid pKa: 7.902123
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.097363
• LogD (pH = 7.4): 1.9803464
• Log P: 2.099079
• Molar Refractivity: 46.4305 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds