7,7-dimethylicosa-5,8-dienoic acid

• ChemBase ID: 104059
• Molecular Formular: C22H40O2
• Molecular Mass: 336.5518
• Monoisotopic Mass: 336.30283052
• SMILES: CCCCCCCCCCC/C=C/C(C)(C)/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCCCCCCC/C=C/C(/C=C/CCCC(=O)O)(C)C
• InChI: InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)
• InChIKey: AGKRHAILCPYNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethylicosa-5,8-dienoic acid
• IUPAC Traditional name: 7,7-dimethylicosa-5,8-dienoic acid
• Synonyms: DEDA; 7,7-DIMETHYLEICOSADIENOIC ACID

Database IDs

• CAS Number: 89560-01-0
• PubChem SID: 162090754
• PubChem CID: 5353361

CALCULATED PROPERTIES

• Acid pKa: 4.9331355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.227508
• LogD (pH = 7.4): 5.4657965
• Log P: 7.8980803
• Molar Refractivity: 106.7445 cm^3
• Polarizability: 41.311405 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02154302

(DEDA) Purity: 98% Inhibitor of phospholipase A2 (IC50 = 14?M, snake venom enzyme). Inhibitor of 5-lipoxygenase (IC50 =56?M, RBL-1 cells).