(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

• ChemBase ID: 156937
• Molecular Formular: C22H34O2
• Molecular Mass: 330.50416
• Monoisotopic Mass: 330.25588033
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: AVKOENOBFIYBSA-WMPRHZDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid
• IUPAC Traditional name: (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid
• Synonyms: (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaenoic acid; (all-Z)-4,7,10,13,16-Docosapentaenoic acid; Osbond acid; all-cis-4,7,10,13,16-Docosapentaenoic acid; (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-二十二碳五烯酸; (全-Z)-4,7,10,13,16-二十二碳五烯酸; 二十二碳五烯酸; 全顺式-4,7,10,13,16-二十二碳五烯酸

Database IDs

• CAS Number: 25182-74-5
• MDL Number: MFCD00216034
• PubChem SID: 162251074; 24851155
• PubChem CID: 6441454

CALCULATED PROPERTIES

• Acid pKa: 4.8854985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.405963
• LogD (pH = 7.4): 4.638612
• 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

• 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: ≥98.5% (GC)
• Grade: analytical standard
• Description: C22:5n6
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H34O2