Structure Database (LMSD)

O O
Common Name
cis-3-Hexenyl trans-2-hexenoate
Systematic Name
(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate
Synonyms
LM ID
LMFA07010809
Formula
C12H20O2
Exact Mass
Calculate m/z
196.14633
Sum Composition
WE 12:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
WAZKUHYKUCORDK-SUTBWYPISA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+
SMILES (Click to copy)
CC/C=C\CCOC(/C=C/CCC)=O

References

Other Databases

HMDB ID
HMDB0038280
CHEBI ID
172049
PubChem CID
5367679

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 225.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.53
Molar Refractivity 59.55

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Created at
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Updated at
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