propan-2-yl 2-ethyl-5-oxohexanoate

• ChemBase ID: 168712
• Molecular Formular: C11H20O3
• Molecular Mass: 200.2747
• Monoisotopic Mass: 200.1412445
• SMILES: O(C(=O)C(CCC(=O)C)CC)C(C)C
• Canonical SMILES: CCC(C(=O)OC(C)C)CCC(=O)C
• InChI: InChI=1S/C11H20O3/c1-5-10(7-6-9(4)12)11(13)14-8(2)3/h8,10H,5-7H2,1-4H3
• InChIKey: WJFOSFRSGSCPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-ethyl-5-oxohexanoate
• IUPAC Traditional name: isopropyl 2-ethyl-5-oxohexanoate
• Synonyms: 2-Ethyl-5-oxo-hexanoic Acid 1-Methylethyl Ester

Database IDs

• PubChem SID: 162262844
• PubChem CID: 71316654

CALCULATED PROPERTIES

• Acid pKa: 19.3528
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2825432
• LogD (pH = 7.4): 2.2825432
• Log P: 2.2825432
• Molar Refractivity: 54.8011 cm^3
• Polarizability: 21.8344 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil