docosa-7,10,13,16,19-pentaenoic acid

• ChemBase ID: 105215
• Molecular Formular: C22H34O2
• Molecular Mass: 330.50416
• Monoisotopic Mass: 330.25588033
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O
• InChI: InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)
• InChIKey: YUFFSWGQGVEMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosa-7,10,13,16,19-pentaenoic acid
• IUPAC Traditional name: docosa-7,10,13,16,19-pentaenoic acid
• Synonyms: Docosa-7z,10z,13z,16z,19z-pentaenoic acid, 22:5, n-3; cis-7,10,13,16,19-DOCOSAPENTAENOIC ACID

Database IDs

• CAS Number: 2234-74-4
• PubChem SID: 162093291
• PubChem CID: 5282850

CALCULATED PROPERTIES

• Acid pKa: 4.955292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.461126
• LogD (pH = 7.4): 4.7024574
• Log P: 7.1143866
• Molar Refractivity: 110.2726 cm^3
• Polarizability: 40.60713 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159098

Purity: 98%