(13E,16E)-docosa-13,16-dienoic acid

• ChemBase ID: 131509
• Molecular Formular: C22H40O2
• Molecular Mass: 336.5518
• Monoisotopic Mass: 336.30283052
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6+,10-9+
• InChIKey: HVGRZDASOHMCSK-AVQMFFATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13E,16E)-docosa-13,16-dienoic acid
• IUPAC Traditional name: (13E,16E)-docosa-13,16-dienoic acid
• Synonyms: cis-13,16-Docosadienoic acid

Database IDs

• CAS Number: 7370-49-2
• MDL Number: MFCD00058519
• PubChem SID: 24893821; 162225787
• PubChem CID: 5282807

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.544346
• LogD (pH = 7.4): 5.785211
• Log P: 8.200151
• Molar Refractivity: 106.9228 cm^3
• Polarizability: 41.311405 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99% (capillary GC)