methyl 4-oxo-3-propanoylhexanoate

• ChemBase ID: 282364
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(C(=O)CC)(C(=O)CC)CC(=O)OC
• Canonical SMILES: COC(=O)CC(C(=O)CC)C(=O)CC
• InChI: InChI=1S/C10H16O4/c1-4-8(11)7(9(12)5-2)6-10(13)14-3/h7H,4-6H2,1-3H3
• InChIKey: BOEZSMCJYIONRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-3-propanoylhexanoate
• IUPAC Traditional name: methyl 4-oxo-3-propanoylhexanoate
• Synonyms: methyl 4-oxo-3-propanoylhexanoate

Database IDs

• MDL Number: MFCD17977229
• PubChem SID: 180667895
• PubChem CID: 50987809

CALCULATED PROPERTIES

• Acid pKa: 10.758239
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5424104
• LogD (pH = 7.4): 1.5422239
• Log P: 1.5424128
• Molar Refractivity: 50.9538 cm^3
• Polarizability: 20.113941 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%