Structure Database (LMSD)

O H H O
Common Name
3-hexenedial
Systematic Name
3-hexenedial
Synonyms
LM ID
LMFA06000010
Formula
C6H8O2
Exact Mass
Calculate m/z
112.05243
Sum Composition
FAL 6:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

String Representations

InChiKey (Click to copy)
ZDJQEPWXARFGAE-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-2,5-6H,3-4H2/b2-1+
SMILES (Click to copy)
C(=O)([H])C/C=C/CC([H])=O

References

Other Databases

PubChem CID
5283311

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 122.02
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 0.72
Molar Refractivity 30.50

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Created at
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Updated at
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