Structure Database (LMSD)

Common Name
Propan-2-one
Systematic Name
Propan-2-one
Synonyms
LM ID
LMFA12000057
Formula
C3H6O
Exact Mass
Calculate m/z
58.041865
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
CSCPPACGZOOCGX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
SMILES (Click to copy)
CC(=O)C

Other Databases

KEGG ID
C00207
HMDB ID
HMDB0001659
CHEBI ID
15347
PubChem CID
180
PDB ID
ACN

Calculated Physicochemical Properties

Heavy Atoms 4
Rings 0
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 66.61
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 0.60
Molar Refractivity 16.36

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Created at
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Updated at
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