Structure Database (LMSD)

Common Name
methyl 13-butylperoxy-9,11-octadecadienoate
Systematic Name
methyl 13-butylperoxy-9,11-octadecadienoate
Synonyms
LM ID
LMFA01040037
Formula
Exact Mass
Calculate m/z
382.30831
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Decomposition of linoleic acid hydroperoxides II. Breakdown of Methyl 13-hydroperoxy-cis-9-trans-11-octadecadienoate by Radicals or Copper II Ions,
Z Lebensm Unters Forsch, 1981

String Representations

InChiKey (Click to copy)
GUWYTNFTPALBOJ-AEPWDTSSSA-N
InChi (Click to copy)
InChI=1S/C23H42O4/c1-6-7-15-18-21(26-27-23(2,3)4)19-16-13-11-9-8-10-12-14-17-20-22(24)25-5/h11,13,16,19,21H,6-10,12,14-15,17-18,20H2,1-5H3/b13-11+,19-16+
SMILES (Click to copy)
C(/C=C/C(OOC(C)(C)C)CCCCC)=C\CCCCCCCC(=O)OC

Other Databases

CHEBI ID
LIPIDBANK ID
DFA8049
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 433.70
Topological Polar Surface Area 44.76
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 7.27
Molar Refractivity 113.49

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Created at
-
Updated at
7th Jun 2022