Structure Database (LMSD)

Common Name
2E,7-Octadienal
Systematic Name
2E,7-Octadienal
Synonyms
LM ID
LMFA06000128
Formula
C8H12O
Exact Mass
Calculate m/z
124.088815
Sum Composition
FAL 8:2
Status
Curated
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)
KNECBQPKWOLHOS-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2,6-8H,1,3-5H2/b7-6+
SMILES (Click to copy)
C(/C=C/CCCC=C)(=O)[H]

Other Databases

CHEBI ID
195674
PubChem CID
11535556

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 147.83
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.10
Molar Refractivity 39.25

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Created at
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Updated at
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