docosa-13,16,19-trienoic acid

• ChemBase ID: 105217
• Molecular Formular: C22H38O2
• Molecular Mass: 334.53592
• Monoisotopic Mass: 334.28718046
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)O
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)
• InChIKey: WBBQTNCISCKUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosa-13,16,19-trienoic acid
• IUPAC Traditional name: 13,16,19-docosatrienoic acid
• Synonyms: Docosa-13z,16z,19z-trienoic acid, 22:3, n-3; cis-13,16,19-DOCOSATRIENOIC ACID

Database IDs

• CAS Number: 28845-86-5
• PubChem SID: 162093329
• PubChem CID: 5312556

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.1824245
• LogD (pH = 7.4): 5.4232893
• Log P: 7.8382297
• Molar Refractivity: 108.0394 cm^3
• Polarizability: 41.076122 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159100

Free acid
Purity: 98%