butyl octadeca-9,12-dienoate

• ChemBase ID: 107167
• Molecular Formular: C22H40O2
• Molecular Mass: 336.5518
• Monoisotopic Mass: 336.30283052
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3
• InChIKey: SVGGKWILBMPIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl octadeca-9,12-dienoate
• IUPAC Traditional name: butyl octadeca-9,12-dienoate
• Synonyms: n-BUTYL LINOLEATE

Database IDs

• CAS Number: 2634-45-9
• PubChem SID: 162093006
• PubChem CID: 13084196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.8916698
• LogD (pH = 7.4): 7.8916698
• Log P: 7.8916698
• Molar Refractivity: 107.1615 cm^3
• Polarizability: 41.574333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05202810

MP Biomedicals Rare Chemical collection