methyl 2-methyl-3-oxohexanoate

• ChemBase ID: 274059
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(C(=O)OC)(C(=O)CCC)C
• Canonical SMILES: CCCC(=O)C(C(=O)OC)C
• InChI: InChI=1S/C8H14O3/c1-4-5-7(9)6(2)8(10)11-3/h6H,4-5H2,1-3H3
• InChIKey: WSHHRAFOJRISDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16077054
• PubChem SID: 164329969
• PubChem CID: 12465793

CALCULATED PROPERTIES

• Acid pKa: 10.5098715
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0658221
• LogD (pH = 7.4): 2.065492
• Log P: 1.8324931
• Molar Refractivity: 41.1104 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%