Structure Database (LMSD)

Common Name
Heptan-3-one
Systematic Name
Heptan-3-one
Synonyms
LM ID
LMFA12000047
Status
Active
Exact Mass
Calculate m/z
114.104465
Formula
C7H14O
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Download as...
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)
NGAZZOYFWWSOGK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
SMILES (Click to copy)
CCC(=O)CCCC

References

Other Databases

HMDB ID
HMDB0031482
CHEBI ID
50139
PubChem CID
7802

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 135.81
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.16
Molar Refractivity 34.82

Admin

Created at
-
Updated at
-