Structure Database (LMSD)

O O
Common Name
2E,5-Hexadienyl acetate
Systematic Name
2E,5-Hexadienyl acetate
Synonyms
LM ID
LMFA07010177
Formula
C8H12O2
Exact Mass
Calculate m/z
140.08373
Sum Composition
SFE 8:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
XKOQIBMJBXCXMT-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,5-6H,1,4,7H2,2H3/b6-5+
SMILES (Click to copy)
O(C(=O)C)C/C=C/CC=C

References

Comments
Pherobase

Other Databases

PubChem CID
15420674

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 156.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.97
Molar Refractivity 41.08

Admin

Created at
-
Updated at
6th Jun 2022