Structure Database (LMSD)

Common Name
5-Ethylundecane-2,4-dione
Systematic Name
5-Ethylundecane-2,4-dione
Synonyms
LM ID
LMFA12000253
Status
Active
Exact Mass
Calculate m/z
212.17763
Formula
C13H24O2
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)
XCPDYBSBMIJFCN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O2/c1-4-6-7-8-9-12(5-2)13(15)10-11(3)14/h12H,4-10H2,1-3H3
SMILES (Click to copy)
CC(=O)CC(=O)C(CC)CCCCCC

References

Other Databases

CHEBI ID
137765
PubChem CID
11665656

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 245.76
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.53
Molar Refractivity 62.85

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Created at
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Updated at
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