Structure Database (LMSD)

Common Name
1-Dodecen-3-one
Systematic Name
1-Dodecen-3-one
Synonyms
LM ID
LMFA12000162
Status
Active
Exact Mass
Calculate m/z
182.167065
Formula
C12H22O
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)
HFIPGXZCEJXIAM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h4H,2-3,5-11H2,1H3
SMILES (Click to copy)
C=CC(=O)CCCCCCCCC

References

Other Databases

PubChem CID
12804418

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 219.67
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.88
Molar Refractivity 57.81

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Created at
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Updated at
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