methyl (13Z,16Z)-docosa-13,16-dienoate

• ChemBase ID: 133610
• Molecular Formular: C23H42O2
• Molecular Mass: 350.57838
• Monoisotopic Mass: 350.31848058
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C23H42O2/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/h7-8,10-11H,3-6,9,12-22H2,1-2H3/b8-7-,11-10-
• InChIKey: UPIRHFZFPVEDCF-NQLNTKRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (13Z,16Z)-docosa-13,16-dienoate
• IUPAC Traditional name: methyl (13Z,16Z)-docosa-13,16-dienoate
• Synonyms: cis-13,16-Docosadienoic acid methyl ester

Database IDs

• CAS Number: 61012-47-3
• MDL Number: MFCD00673447
• PubChem SID: 24893811; 162227887
• PubChem CID: 15748573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.3460455
• LogD (pH = 7.4): 8.3460455
• Log P: 8.3460455
• Molar Refractivity: 111.6919 cm^3
• Polarizability: 43.42057 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• 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%

DETAILS

Sigma Aldrich - D4034

包装
Sealed ampule.