(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid

• ChemBase ID: 133870
• 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)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: YUFFSWGQGVEMMI-JLNKQSITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
• IUPAC Traditional name: clupanodonic acid
• Synonyms: all-cis-7,10,13,16,19-Docosapentaenoic acid

Database IDs

• CAS Number: 24880-45-3
• MDL Number: MFCD00156103
• PubChem SID: 162228147; 24893546
• PubChem CID: 5497182

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

Physical Property

• Apperance: liquid

Safety Information

• RTECS: JR1320000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%
• Biological Source: synthetic