Structure Database (LMSD)

Common Name
2E,5-Hexadienyl acetate
Systematic Name
2E,5-Hexadienyl acetate
Synonyms
LM ID
LMFA07010177
Status
Active
Exact Mass
Calculate m/z
140.08373
Formula
C8H12O2
Abbrev
WE 8:2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
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

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Updated at
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