3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

• ChemBase ID: 128807
• Molecular Formular: C23H45NO4
• Molecular Mass: 399.6077
• Monoisotopic Mass: 399.33485893
• SMILES: [O-]C(=O)CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-]
• InChI: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3
• InChIKey: XOMRRQXKHMYMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
• IUPAC Traditional name: palmitoylcarnitine
• Synonyms: Palmitoylcarnitine

Database IDs

• CAS Number: 1935-18-8
• PubChem SID: 162223111
• PubChem CID: 461
• CHEMBL: 301722
• Chemspider ID: 448
• MeSH Name: Palmitoylcarnitine
• Wikipedia Title: Palmitoylcarnitine

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7858472
• LogD (pH = 7.4): 2.8038437
• Log P: 2.0335479
• Molar Refractivity: 137.0767 cm^3
• Polarizability: 45.717808 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true