Structure Database (LMSD)

Common Name
9-hydroperoxy-12,13-epoxy-10-octadecenoic acid
Systematic Name
9-hydroperoxy-12,13-epoxy-10-octadecenoic acid
Synonyms
LM ID
LMFA02000105
Status
Active
Exact Mass
Calculate m/z
328.224975
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)
SZMWZFAMDRNPCL-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-7-11-16-17(22-16)14-13-15(23-21)10-8-5-4-6-9-12-18(19)20/h13-17,21H,2-12H2,1H3,(H,19,20)/b14-13+
SMILES (Click to copy)
C(=C/C1OC1CCCCC)\C(OO)CCCCCCCC(=O)O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 79.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.59
Molar Refractivity 90.80

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Created at
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Updated at
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