(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

• ChemBase ID: 133536
• Molecular Formular: C22H36O2
• Molecular Mass: 332.52004
• Monoisotopic Mass: 332.27153039
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
• InChI: InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-
• InChIKey: TWSWSIQAPQLDBP-DOFZRALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid
• IUPAC Traditional name: docosatetraenoic acid
• Synonyms: cis-7,10,13,16-Docosatetraenoic acid; 顺式-7,10,13,16-二十二碳四烯酸

Database IDs

• CAS Number: 28874-58-0
• MDL Number: MFCD00673435
• PubChem SID: 24893775; 24872984; 162227813
• PubChem CID: 5497181

CALCULATED PROPERTIES

• Acid pKa: 4.955292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8230476
• LogD (pH = 7.4): 5.064379
• Log P: 7.4763083
• Molar Refractivity: 109.156 cm^3
• Polarizability: 40.841354 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (GC); ≥98.5% (GC)
• Grade: analytical standard
• Description: C22:4n6
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H36O2

DETAILS

Sigma Aldrich - D3659

包装
Sealed ampule