Structure Database (LMSD)

Common Name
Tridecan-2-one
Systematic Name
Tridecan-2-one
Synonyms
LM ID
LMFA12000058
Status
Active
Exact Mass
Calculate m/z
198.198365
Formula
C13H26O
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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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)
CYIFVRUOHKNECG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
SMILES (Click to copy)
CC(=O)CCCCCCCCCCC

References

Other Databases

HMDB ID
HMDB0034148
CHEBI ID
77928
PubChem CID
11622

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 239.61
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.50
Molar Refractivity 62.53

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Updated at
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