Structure Database (LMSD)
Common Name
methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate
Systematic Name
methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate
Synonyms
LM ID
LMFA01040051
Formula
Exact Mass
Calculate m/z
388.20972
Sum Composition
Status
Active
3D model of methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WBDZRMWZSZDXFJ-YCRREMRBSA-N
InChi (Click to copy)
InChI=1S/C19H32O8/c1-3-9-14-12-16(25-24-14)18-13-17(26-27-18)15(23-21)10-7-5-4-6-8-11-19(20)22-2/h3,9,14-18,21H,4-8,10-13H2,1-2H3/b9-3+
SMILES (Click to copy)
C1(C2OOC(C2)C(OO)CCCCCCCC(=O)OC)OOC(/C=C/C)C1
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
2
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
377.58
Topological Polar Surface Area
100.96
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
8
logP
5.11
Molar Refractivity
97.80
Admin
Created at
-
Updated at
6th Jun 2022