5-(acetyloxy)-4-methylpentanoic acid

• ChemBase ID: 111631
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC(CCC(=O)O)COC(=O)C
• Canonical SMILES: CC(COC(=O)C)CCC(=O)O
• InChI: InChI=1S/C8H14O4/c1-6(3-4-8(10)11)5-12-7(2)9/h6H,3-5H2,1-2H3,(H,10,11)
• InChIKey: OCLVCORVKBNFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-4-methylpentanoic acid
• IUPAC Traditional name: 5-(acetyloxy)-4-methylpentanoic acid
• Synonyms: 5-ACETOXY ISOCAPROIC ACID

Database IDs

• PubChem SID: 162105788
• PubChem CID: 254284

CALCULATED PROPERTIES

• Acid pKa: 4.4514213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3485931
• LogD (pH = 7.4): -2.1120927
• Log P: 0.7357471
• Molar Refractivity: 42.0244 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220108

MP Biomedicals Rare Chemical collection