5-butoxy-4,5-dioxopentanoic acid

• ChemBase ID: 108815
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: CCCCOC(=O)C(=O)CCC(=O)O
• Canonical SMILES: CCCCOC(=O)C(=O)CCC(=O)O
• InChI: InChI=1S/C9H14O5/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h2-6H2,1H3,(H,11,12)
• InChIKey: JJWUYLXBGAVTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butoxy-4,5-dioxopentanoic acid
• IUPAC Traditional name: 5-butoxy-4,5-dioxopentanoic acid
• Synonyms: BUTYL-α-KETO GLUTARATE

Database IDs

• PubChem SID: 162106218
• PubChem CID: 15290258

CALCULATED PROPERTIES

• Acid pKa: 3.9577758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.043802675
• LogD (pH = 7.4): -1.5889226
• Log P: 1.5938631
• Molar Refractivity: 47.5257 cm^3
• Polarizability: 18.803371 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208832

MP Biomedicals Rare Chemical collection