ethyl 4-oxo-3-propanoylhexanoate

• ChemBase ID: 282363
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: C(C(=O)CC)(C(=O)CC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(C(=O)CC)C(=O)CC
• InChI: InChI=1S/C11H18O4/c1-4-9(12)8(10(13)5-2)7-11(14)15-6-3/h8H,4-7H2,1-3H3
• InChIKey: ZKZRNLYTRZUUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977228
• PubChem SID: 180667894
• PubChem CID: 50988004

CALCULATED PROPERTIES

• Acid pKa: 10.757673
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8992183
• LogD (pH = 7.4): 1.8990316
• Log P: 1.8992207
• Molar Refractivity: 55.7024 cm^3
• Polarizability: 21.94314 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%