ethyl 2-acetyl-5-methylhexanoate

• ChemBase ID: 109846
• Molecular Formular: C11H20O3
• Molecular Mass: 200.2747
• Monoisotopic Mass: 200.1412445
• SMILES: CCOC(=O)C(CCC(C)C)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)CCC(C)C
• InChI: InChI=1S/C11H20O3/c1-5-14-11(13)10(9(4)12)7-6-8(2)3/h8,10H,5-7H2,1-4H3
• InChIKey: PISGMHLBJJGKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl-5-methylhexanoate
• IUPAC Traditional name: ethyl 2-acetyl-5-methylhexanoate
• Synonyms: ETHYL ISOAMYLACETOACETATE

Database IDs

• CAS Number: 1522-30-1
• PubChem SID: 162095210
• PubChem CID: 300040

CALCULATED PROPERTIES

• Acid pKa: 10.491033
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8826423
• LogD (pH = 7.4): 2.3136911
• Log P: 2.6649215
• Molar Refractivity: 54.9827 cm^3
• Polarizability: 21.8344 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true