methyl 3-oxo-2-propylpentanoate

• ChemBase ID: 176109
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(C(=O)C(CCC)C(=O)OC)C
• Canonical SMILES: CCCC(C(=O)OC)C(=O)CC
• InChI: InChI=1S/C9H16O3/c1-4-6-7(8(10)5-2)9(11)12-3/h7H,4-6H2,1-3H3
• InChIKey: RCEXGNFDHZQVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-2-propylpentanoate
• IUPAC Traditional name: methyl 3-oxo-2-propylpentanoate
• Synonyms: 3-Ketovalproic Acid Methyl Ester; 3-Oxo-2-propylpentanoic Acid Methyl Ester

Database IDs

• PubChem SID: 164232019
• PubChem CID: 14381930

CALCULATED PROPERTIES

• Acid pKa: 11.216658
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5103943
• LogD (pH = 7.4): 2.5103295
• Log P: 2.2770617
• Molar Refractivity: 45.7114 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Tetrahydrofuran
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - O870280

Valproic Acid (V094750) derivative.