docosa-4,7,10,13,16,19-hexaenoic acid

• ChemBase ID: 105214
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: CC/C=C\C/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
• Canonical SMILES: CC/C=C\C/C=C\C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
• InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)
• InChIKey: MBMBGCFOFBJSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosa-4,7,10,13,16,19-hexaenoic acid
• IUPAC Traditional name: docosa-4,7,10,13,16,19-hexaenoic acid
• Synonyms: Docosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaneoic acid, 22:6, n-3; cis-4,7,10,13,16,19-DOCOSAHEXAENOIC ACID

Database IDs

• CAS Number: 6217-54-5
• PubChem SID: 162091952
• PubChem CID: 57417355

CALCULATED PROPERTIES

• Acid pKa: 4.8854985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.044041
• LogD (pH = 7.4): 4.2766905
• Log P: 6.752465
• Molar Refractivity: 111.3892 cm^3
• Polarizability: 40.37345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159097

Purity: 98%