Structure Database (LMSD)
Common Name
12-HpOTrE
Systematic Name
12-hydroperoxy-9Z,13E,15-octadecatrienoic acid
Synonyms
LM ID
LMFA02000109
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active
3D model of 12-HpOTrE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FLJRXICXLUZYBE-SFDMDFOLSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-4-11-14-17(22-21)15-12-9-7-5-6-8-10-13-16-18(19)20/h3-4,9,11-12,14,17,21H,2,5-8,10,13,15-16H2,1H3,(H,19,20)/b4-3+,12-9-,14-11+
SMILES (Click to copy)
C(CCCCCCC(=O)O)/C=C\CC(OO)/C=C/C=C/CC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
344.56
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.59
Molar Refractivity
90.16
Admin
Created at
-
Updated at
-