ethyl 3-oxo-2-propylheptanoate

• ChemBase ID: 176108
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: C(CCC(=O)C(C(=O)OCC)CCC)C
• Canonical SMILES: CCCCC(=O)C(C(=O)OCC)CCC
• InChI: InChI=1S/C12H22O3/c1-4-7-9-11(13)10(8-5-2)12(14)15-6-3/h10H,4-9H2,1-3H3
• InChIKey: DUPHRBMRCNWSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-2-propylheptanoate
• IUPAC Traditional name: ethyl 3-oxo-2-propylheptanoate
• Synonyms: Ethyl 3-Butyl-2-propyl-3-oxopropionate; β-Oxo-α-propylenanthic Acid Ethyl Ester; 3-Oxo-2-propylheptanoic Acid Ethyl Ester

Database IDs

• CAS Number: 96610-56-9
• PubChem SID: 164232018
• PubChem CID: 13421737

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.7563381
• LogD (pH = 7.4): 3.756158
• Log P: 3.5230072
• Molar Refractivity: 59.662 cm^3
• Polarizability: 23.672321 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 10.773529
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Liquid