Structure Database (LMSD)

O
Common Name
12-Tridecen-2-one
Systematic Name
12-Tridecen-2-one
Synonyms
LM ID
LMFA12000167
Formula
C13H24O
Exact Mass
Calculate m/z
196.182715
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
UYCZPLKICNDOCL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
SMILES (Click to copy)
CC(=O)CCCCCCCCCC=C

References

Other Databases

CHEBI ID
186917
PubChem CID
10888854
PDB ID
2TD

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 236.97
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.27
Molar Refractivity 62.43

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Created at
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Updated at
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