Structure Database (LMSD)

Common Name
3E,13E-Octadecadienyl acetate
Systematic Name
3E,13E-Octadecadienyl acetate
Synonyms
LM ID
LMFA07010384
Formula
C20H36O2
Exact Mass
Calculate m/z
308.27153
Sum Composition
SFE 20:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase

String Representations

InChiKey (Click to copy)
VVJPJXKHBZNADP-QQIRETTESA-N
InChi (Click to copy)
InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6+,17-16+
SMILES (Click to copy)
O(C(=O)C)CC/C=C/CCCCCCCC/C=C/CCCC

Other Databases

CHEBI ID
180345
PubChem CID
6436680

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 364.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.65
Molar Refractivity 96.48

Admin

Created at
-
Updated at
6th Jun 2022