Structure Database (LMSD)
Common Name
methyl 8-hydroperoxy-5,9,11,14,17-eicosapentaenoate
Systematic Name
methyl 8-hydroperoxy-5,9,11,14,17-eicosapentaenoate
Synonyms
LM ID
LMFA03070015
Formula
Exact Mass
Calculate m/z
348.23006
Sum Composition
Status
Curated
3D model of methyl 8-hydroperoxy-5,9,11,14,17-eicosapentaenoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
RPNGXJGENMMHNE-YMSLFUGYSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h4-5,7-8,10-12,14-15,17,20,23H,3,6,9,13,16,18-19H2,1-2H3/b5-4-,8-7-,11-10-,15-12-,17-14+
SMILES (Click to copy)
C(/C=C/C(OO)C/C=C\CCCC(=O)OC)=C/C/C=C\C/C=C\CC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
391.18
Topological Polar Surface Area
55.76
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
6.01
Molar Refractivity
103.59
Admin
Created at
-
Updated at
7th Jun 2022