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

• ChemBase ID: 260836
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C(=O)(CC(=O)C(=O)OCC)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccccc1C
• InChI: InChI=1S/C13H14O4/c1-3-17-13(16)12(15)8-11(14)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
• InChIKey: YCWBXRFSGIUMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700414
• PubChem SID: 164316746
• PubChem CID: 23005471

CALCULATED PROPERTIES

• Acid pKa: 9.393629
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9617426
• LogD (pH = 7.4): 2.957416
• Log P: 2.9617982
• Molar Refractivity: 62.7098 cm^3
• Polarizability: 24.054203 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%