methyl (11Z,14Z)-icosa-11,14-dienoate

• ChemBase ID: 158059
• Molecular Formular: C21H38O2
• Molecular Mass: 322.52522
• Monoisotopic Mass: 322.28718046
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
• InChIKey: GWJCFAOQCNNFAM-NQLNTKRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (11Z,14Z)-icosa-11,14-dienoate
• IUPAC Traditional name: methyl (11Z,14Z)-icosa-11,14-dienoate
• Synonyms: Methyl cis,cis-11,14-eicosadienoate; 顺,顺-11,14-二十碳二烯酸甲酯

Database IDs

• CAS Number: 61012-46-2
• MDL Number: MFCD00673444
• Beilstein Number: 2506058
• PubChem SID: 162252195; 24850417
• PubChem CID: 6430995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.456908
• LogD (pH = 7.4): 7.456908
• Log P: 7.456908
• Molar Refractivity: 102.4899 cm^3
• Polarizability: 39.72817 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C21H38O2