Structure Database (LMSD)

Common Name
methyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate
Systematic Name
methyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate
Synonyms
LM ID
LMFA01040046
Status
Active
Exact Mass
Calculate m/z
356.21989
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VLSAMZWSXZHGGX-QWMFKHGWSA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-17(24-21)15-16-18(25-22)13-11-9-7-5-4-6-8-10-12-14-19(20)23-2/h7,9,11,13,15-18,21-22H,3-6,8,10,12,14H2,1-2H3/b9-7-,13-11+,16-15+
SMILES (Click to copy)
C(CCCCCCC(=O)OC)/C=C\C=C\C(OO)/C=C/C(OO)CC

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 379.44
Topological Polar Surface Area 85.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.60
Molar Refractivity 97.80

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Created at
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Updated at
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