5-(tert-butoxy)-5-oxopentanoic acid

• ChemBase ID: 797714
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C(=O)(CCCC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)CCCC(=O)O
• InChI: InChI=1S/C9H16O4/c1-9(2,3)13-8(12)6-4-5-7(10)11/h4-6H2,1-3H3,(H,10,11)
• InChIKey: VZHNAVSRNGLHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butoxy)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(tert-butoxy)-5-oxopentanoic acid
• Synonyms: Pentanedioic acid mono-tert-butyl ester

Database IDs

• CAS Number: 63128-51-8

CALCULATED PROPERTIES

• Acid pKa: 4.5400624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24197917
• LogD (pH = 7.4): -1.5303687
• Log P: 1.2459394
• Molar Refractivity: 46.7127 cm^3
• Polarizability: 18.653965 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%