Structure Database (LMSD)
Common Name
7-Acetoxy-2E,4E,6E-tetradecatrienoic acid
Systematic Name
7-Acetoxy-2E,4E,6E-tetradecatrienoic acid
Synonyms
- 7-Acetoxy-tetradeca-2,4,6-trienoic acid, (E,E,E)-
- 7-Acetoxy-tetradeca-2t,4t,6t-trienoic acid
LM ID
LMFA01050544
Formula
Exact Mass
Calculate m/z
280.16746
Sum Composition
Status
Active
3D model of 7-Acetoxy-2E,4E,6E-tetradecatrienoic acid
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)
NUHFPEGLUIBUQT-XHFJTRGNSA-N
InChi (Click to copy)
InChI=1S/C16H24O4/c1-3-4-5-6-8-11-15(20-14(2)17)12-9-7-10-13-16(18)19/h7,9-10,12-13H,3-6,8,11H2,1-2H3,(H,18,19)/b9-7+,13-10+,15-12-
SMILES (Click to copy)
C(/C=C/C=C/C=C(\OC(=O)C)/CCCCCCC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
307.32
Topological Polar Surface Area
63.6
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
3.99
Molar Refractivity
79.14
Admin
Created at
-
Updated at
-