Structure Database (LMSD)

Common Name
4-oxo-2E-Octenal
Systematic Name
4-oxo-2E-Octenal
Synonyms
LM ID
LMFA06000129
Formula
C8H12O2
Exact Mass
Calculate m/z
140.08373
Sum Composition
FAL 8:2;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)
KKCMFNUPOSVKRS-GQCTYLIASA-N
InChi (Click to copy)
InChI=1S/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+
SMILES (Click to copy)
C(/C=C/C(=O)CCCC)(=O)[H]

Other Databases

CHEBI ID
186886
PubChem CID
5362996

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 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.50
Molar Refractivity 39.74

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Created at
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Updated at
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