Structure Database (LMSD)

Common Name
4-oxo-2Z-Hexenal
Systematic Name
4-oxo-2Z-Hexenal
Synonyms
LM ID
LMFA06000122
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

Classification

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

References

Comments
Pherobase

String Representations

InChiKey (Click to copy)
GVKYFODEMNCLGS-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3-
SMILES (Click to copy)
C(/C=C\C(=O)CC)(=O)[H]

Other Databases

PubChem CID
44256563

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
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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