methyl 2-methyl-3-oxopentanoate

• ChemBase ID: 276661
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(C(=O)OC)(C(=O)CC)C
• Canonical SMILES: CCC(=O)C(C(=O)OC)C
• InChI: InChI=1S/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3
• InChIKey: AVNZOGNVFGETNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-oxopentanoate
• IUPAC Traditional name: methyl 2-methyl-3-oxopentanoate
• Synonyms: methyl 2-methyl-3-oxopentanoate

Database IDs

• MDL Number: MFCD00184703
• PubChem SID: 164332571
• PubChem CID: 545860

CALCULATED PROPERTIES

• Acid pKa: 10.793896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6212556
• LogD (pH = 7.4): 1.6210839
• Log P: 1.3879244
• Molar Refractivity: 36.5094 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%