methyl 5-(dimethyl-1,2-oxazol-4-yl)-3-oxopentanoate

• ChemBase ID: 62525
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(onc1C)C)CCC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C11H15NO4/c1-7-10(8(2)16-12-7)5-4-9(13)6-11(14)15-3/h4-6H2,1-3H3
• InChIKey: RXLHEAXGEVPFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(dimethyl-1,2-oxazol-4-yl)-3-oxopentanoate
• IUPAC Traditional name: methyl 5-(dimethyl-1,2-oxazol-4-yl)-3-oxopentanoate
• Synonyms: 5-(3,5-Dimethyl-isoxazol-4-yl)-3-oxo-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143150
• PubChem SID: 162028264
• PubChem CID: 46949940

CALCULATED PROPERTIES

• Acid pKa: 10.575708
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3520634
• LogD (pH = 7.4): 1.3518308
• Log P: 1.1187876
• Molar Refractivity: 57.8141 cm^3
• Polarizability: 21.813879 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false