Structure Database (LMSD)

Common Name
Heneicosan-2-one
Systematic Name
Heneicosan-2-one
Synonyms
LM ID
LMFA12000220
Status
Active
Exact Mass
Calculate m/z
310.323565
Formula
C21H42O
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)
VUVUIDMZOWHIIJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3
SMILES (Click to copy)
CC(=O)CCCCCCCCCCCCCCCCCCC

References

Other Databases

CHEBI ID
179411
PubChem CID
529805

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 378.01
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.62
Molar Refractivity 99.46

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Created at
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Updated at
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