ethyl 4-(naphthalen-2-yl)-2,4-dioxobutanoate

• ChemBase ID: 269330
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=O)(CC(=O)c1cc2c(cc1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H14O4/c1-2-20-16(19)15(18)10-14(17)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,2,10H2,1H3
• InChIKey: PCCOLZYMAYSQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03411536
• PubChem SID: 164325240
• PubChem CID: 3006754

CALCULATED PROPERTIES

• Acid pKa: 9.330071
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4377894
• LogD (pH = 7.4): 3.432785
• Log P: 3.4378536
• Molar Refractivity: 74.1188 cm^3
• Polarizability: 29.767712 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%