ethyl 6-methyl-2,4-dioxoheptanoate

• ChemBase ID: 122150
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(=O)(C(=O)OCC)CC(=O)CC(C)C
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)CC(C)C
• InChI: InChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h7H,4-6H2,1-3H3
• InChIKey: YYOKAEPCOREILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2,4-dioxoheptanoate
• IUPAC Traditional name: ethyl 6-methyl-2,4-dioxoheptanoate
• Synonyms: ethyl 6-methyl-2,4-dioxoheptanoate

Database IDs

• MDL Number: MFCD02672443
• PubChem SID: 162216503
• PubChem CID: 3006751

CALCULATED PROPERTIES

• Acid pKa: 7.9015408
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4541686
• LogD (pH = 7.4): 2.337015
• Log P: 2.4558868
• Molar Refractivity: 51.1791 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): 1.416

Product Information

• Purity: 95%