methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

• ChemBase ID: 155203
• Molecular Formular: C23H38O2
• Molecular Mass: 346.54662
• Monoisotopic Mass: 346.28718046
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
• InChI: InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
• InChIKey: ABGHYAFHPINIHF-ZKWNWVNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• IUPAC Traditional name: methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• Synonyms: cis-7,10,13,16-Docosatetraenoic acid methyl ester

Database IDs

• CAS Number: 13487-42-8
• MDL Number: MFCD00673449
• PubChem SID: 24893767; 162249341
• PubChem CID: 12823768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6222024
• LogD (pH = 7.4): 7.6222024
• Log P: 7.6222024
• Molar Refractivity: 113.9251 cm^3
• Polarizability: 42.952183 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (capillary GC)
• Empirical Formula (Hill Notation): C23H38O2