butyl octadeca-9,11,13-trienoate

• ChemBase ID: 108024
• Molecular Formular: C22H38O2
• Molecular Mass: 334.53592
• Monoisotopic Mass: 334.28718046
• SMILES: CCCCOC(=O)CCCCCCC/C=C/C=C/C=C/CCCC
• Canonical SMILES: CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C22H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h8-13H,3-7,14-21H2,1-2H3
• InChIKey: FMKHENDQPFGTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl octadeca-9,11,13-trienoate
• IUPAC Traditional name: butyl octadeca-9,11,13-trienoate
• Synonyms: n-BUTYL ELEOSTEARATE

Database IDs

• PubChem SID: 162106098
• PubChem CID: 71300197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5297484
• LogD (pH = 7.4): 7.5297484
• Log P: 7.5297484
• Molar Refractivity: 108.2781 cm^3
• Polarizability: 41.339706 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205786

MP Biomedicals Rare Chemical collection