methyl 3-methyl-4-oxopent-2-enoate

• ChemBase ID: 240900
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C(=C(\C(=O)C)/C)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C(/C(=O)C)\C
• InChI: InChI=1S/C7H10O3/c1-5(6(2)8)4-7(9)10-3/h4H,1-3H3
• InChIKey: JDAODWYVSFNKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-4-oxopent-2-enoate
• IUPAC Traditional name: methyl 3-methyl-4-oxopent-2-enoate
• Synonyms: methyl 3-methyl-4-oxopent-2-enoate

Database IDs

• MDL Number: MFCD18829388
• PubChem SID: 164296810
• PubChem CID: 10419281

CALCULATED PROPERTIES

• Acid pKa: 19.273666
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0634891
• LogD (pH = 7.4): 1.0634891
• Log P: 1.0634891
• Molar Refractivity: 37.2843 cm^3
• Polarizability: 14.252628 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%