methyl icosa-5,8,11-trienoate

• ChemBase ID: 105220
• Molecular Formular: C21H36O2
• Molecular Mass: 320.50934
• Monoisotopic Mass: 320.27153039
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC
• Canonical SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC
• InChI: InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3
• InChIKey: AESHPAQQBZWZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl icosa-5,8,11-trienoate
• IUPAC Traditional name: methyl icosa-5,8,11-trienoate
• Synonyms: Mead acid methyl ester; cis-5,8,11-EICOSATRIENOIC ACID METHYL ESTER

Database IDs

• CAS Number: 14602-39-2
• PubChem SID: 162092021
• PubChem CID: 5365637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0949864
• LogD (pH = 7.4): 7.0949864
• Log P: 7.0949864
• Molar Refractivity: 103.6065 cm^3
• Polarizability: 39.49335 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159105

Purity: 99%