Structure Database (LMSD)

Common Name
3E-Nonen-2,5-dione
Systematic Name
3E-Nonen-2,5-dione
Synonyms
LM ID
LMFA12000242
Status
Active
Exact Mass
Calculate m/z
154.09938
Formula
C9H14O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
JVDFOBAEQVATET-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C9H14O2/c1-3-4-5-9(11)7-6-8(2)10/h6-7H,3-5H2,1-2H3/b7-6+
SMILES (Click to copy)
CC(=O)/C=C/C(=O)CCCC

References

Other Databases

CHEBI ID
180442
PubChem CID
11137369

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 173.92
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.89
Molar Refractivity 44.35

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Created at
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Updated at
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