Structure Database (LMSD)

Common Name
3-Ethylundecan-2-one
Systematic Name
3-Ethylundecan-2-one
Synonyms
LM ID
LMFA12000248
Status
Active
Exact Mass
Calculate m/z
198.198365
Formula
C13H26O
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)
HYCPVYXYSLXCQN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H26O/c1-4-6-7-8-9-10-11-13(5-2)12(3)14/h13H,4-11H2,1-3H3
SMILES (Click to copy)
CC(=O)C(CC)CCCCCCCC

References

Other Databases

PubChem CID
56936236

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 239.61
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.35
Molar Refractivity 62.46

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Created at
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Updated at
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