Structure Database (LMSD)
Common Name
methyl 9,15-dihydroperoxy-10E,12Z,16E-octadecatrienoate
Systematic Name
methyl 9,15-dihydroperoxy-10E,12Z,16E-octadecatrienoate
Synonyms
LM ID
LMFA01040050
Formula
Exact Mass
Calculate m/z
356.21989
Sum Composition
Status
Active
3D model of methyl 9,15-dihydroperoxy-10E,12Z,16E-octadecatrienoate
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)
UITLMMCUHHCJIE-VAMYCPJWSA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-12-17(24-21)13-9-7-10-15-18(25-22)14-8-5-4-6-11-16-19(20)23-2/h3,7,9-10,12,15,17-18,21-22H,4-6,8,11,13-14,16H2,1-2H3/b9-7-,12-3+,15-10+
SMILES (Click to copy)
C(=C/C=C\CC(OO)/C=C/C)\C(OO)CCCCCCCC(=O)OC
References
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
Admin
Created at
-
Updated at
7th Jun 2022