methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 35352
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C1(C(=O)CC(=O)CC1C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(C)CC(=O)CC1=O
• InChI: InChI=1S/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5,8H,3-4H2,1-2H3
• InChIKey: YOELNWPMMURSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
• Synonyms: Methyl 2-methyl-4,6-dioxocyclohexanecarboxylate

Database IDs

• MDL Number: MFCD00154557
• PubChem SID: 160998659
• PubChem CID: 4661376

CALCULATED PROPERTIES

• Acid pKa: 8.007944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2204909
• LogD (pH = 7.4): 1.1261815
• Log P: 0.9885029
• Molar Refractivity: 44.55 cm^3
• Polarizability: 17.580755 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false