Structure Database (LMSD)
Common Name
12,13S-EpODE
Systematic Name
12,13S-epoxy-9Z,11-octadecadienoic acid
Synonyms
- (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid
3D model of 12,13S-EpODE
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)
ZFVKKBAQVWQQHP-ALADIWIOSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1
SMILES (Click to copy)
OC(=O)CCCCCCC/C=C\C=C1O[C@H]1CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
1
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
326.05
Topological Polar Surface Area
49.83
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
5.51
Molar Refractivity
86.70
Admin
Created at
-
Updated at
-