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

• ChemBase ID: 249682
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C(=O)(CC(=O)C(=O)OC)c1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C13H14O4/c1-8-4-5-10(9(2)6-8)11(14)7-12(15)13(16)17-3/h4-6H,7H2,1-3H3
• InChIKey: NBMVKWZVBCWVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06740813
• PubChem SID: 164305592
• PubChem CID: 4737232

CALCULATED PROPERTIES

• Acid pKa: 9.472987
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1183655
• LogD (pH = 7.4): 3.1147583
• Log P: 3.1184115
• Molar Refractivity: 63.0024 cm^3
• Polarizability: 23.979345 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%