methyl 4-(2-methylphenyl)-2,4-dioxobutanoate

• ChemBase ID: 264435
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=O)(CC(=O)C(=O)OC)c1c(C)cccc1
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccccc1C
• InChI: InChI=1S/C12H12O4/c1-8-5-3-4-6-9(8)10(13)7-11(14)12(15)16-2/h3-6H,7H2,1-2H3
• InChIKey: FLJGCEWUYSDKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methylphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(2-methylphenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(2-methylphenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD11188866
• PubChem SID: 164320345
• PubChem CID: 43119010

CALCULATED PROPERTIES

• Acid pKa: 9.394212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.604935
• LogD (pH = 7.4): 2.600614
• Log P: 2.6049902
• Molar Refractivity: 57.9612 cm^3
• Polarizability: 22.220888 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%