3-oxo-4-(trimethylazaniumyl)butanoate

• ChemBase ID: 125371
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: [O-]C(=O)CC(=O)C[N+](C)(C)C
• Canonical SMILES: O=C(C[N+](C)(C)C)CC(=O)[O-]
• InChI: InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3
• InChIKey: YNOWULSFLVIUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-4-(trimethylazaniumyl)butanoate
• IUPAC Traditional name: 3-dehydrocarnitine
• Synonyms: 3-Dehydrocarnitine

Database IDs

• CAS Number: 10457-99-5
• PubChem SID: 162219721
• PubChem CID: 439773; 6991982
• CHEBI ID: 57885
• Chemspider ID: 5360148
• MeSH Name: 3-dehydrocarnitine
• Wikipedia Title: 3-Dehydrocarnitine

CALCULATED PROPERTIES

• Acid pKa: 3.9402082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.5115778
• LogD (pH = 7.4): -3.5019236
• Log P: -4.27233
• Molar Refractivity: 62.7186 cm^3
• Polarizability: 15.627391 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true