Structure Database (LMSD)
Common Name
16-HpOTrE
Systematic Name
16-hydroperoxy-9Z,12,14E-octadecatrienoic acid
Synonyms
LM ID
LMFA02000111
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active
3D model of 16-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)
RKSYUYCKHRVFNL-HSZHZUSHSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-17(22-21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,13,15,17,21H,2,4,6-8,10,12,14,16H2,1H3,(H,19,20)/b5-3-,11-9+,15-13+
SMILES (Click to copy)
C(CCCCCCC(=O)O)/C=C\C/C=C/C=C/C(OO)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
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Updated at
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