icosa-11,14-dienoic acid

• ChemBase ID: 104960
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)
• InChIKey: XSXIVVZCUAHUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosa-11,14-dienoic acid
• IUPAC Traditional name: 11,14-icosadienoic acid
• Synonyms: cis-11,14-EICOSADIENOIC ACID FREE ACID

Database IDs

• CAS Number: 2091-39-6
• PubChem SID: 162092204
• PubChem CID: 5282805

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.6552086
• LogD (pH = 7.4): 4.8960733
• Log P: 7.311014
• Molar Refractivity: 97.7208 cm^3
• Polarizability: 37.61973 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02157898

Free Acid
Purity: 99%