methyl 5,5-dimethyl-2,4-dioxohexanoate

• ChemBase ID: 120977
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(=O)(CC(=O)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C9H14O4/c1-9(2,3)7(11)5-6(10)8(12)13-4/h5H2,1-4H3
• InChIKey: POITUNMGPFESML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,5-dimethyl-2,4-dioxohexanoate
• IUPAC Traditional name: methyl 5,5-dimethyl-2,4-dioxohexanoate
• Synonyms: methyl 5,5-dimethyl-2,4-dioxohexanoate

Database IDs

• PubChem SID: 162215330
• PubChem CID: 4016750

CALCULATED PROPERTIES

• Acid pKa: 8.489281
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.466047
• LogD (pH = 7.4): 2.4325213
• Log P: 2.4664917
• Molar Refractivity: 46.3564 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true