Structure Database (LMSD)

Common Name
2R-HpOTrE
Systematic Name
2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000031
Status
Active
Exact Mass
Calculate m/z
326.209325
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)
JFASLUAXMZUDIC-HWVTWIRUSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-10-13-16(19)14-11-8-6-4-5-7-9-12-15-17(23-22)18(20)21/h3,6,8,10,14,17,19,22H,2,4-5,7,9,11-13,15H2,1H3,(H,20,21)/b8-6-,10-3-,16-14+/t17-/m1/s1
SMILES (Click to copy)
C([C@H](OO)CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)(=O)O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 353.35
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.47
Molar Refractivity 91.73

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Updated at
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