octadeca-9,12-dienoyl octadeca-9,12-dieneperoxoate

• ChemBase ID: 108864
• Molecular Formular: C36H62O4
• Molecular Mass: 558.87508
• Monoisotopic Mass: 558.46481046
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-40-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-34H2,1-2H3
• InChIKey: XSYYXUMXPMVEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-9,12-dienoyl octadeca-9,12-dieneperoxoate
• IUPAC Traditional name: octadeca-9,12-dienoyl octadeca-9,12-dieneperoxoate
• Synonyms: DILINOLEIC ACID

Database IDs

• CAS Number: 6144-28-1
• PubChem SID: 162094709
• PubChem CID: 71299765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.129028
• LogD (pH = 7.4): 13.129028
• Log P: 13.129028
• Molar Refractivity: 175.1824 cm^3
• Polarizability: 67.64309 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209031

MP Biomedicals Rare Chemical collection