Structure Database (LMSD)
Common Name
pentan-2-one
Systematic Name
pentan-2-one
Synonyms
3D model of pentan-2-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
XNLICIUVMPYHGG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
SMILES (Click to copy)
C(CC)C(=O)C
References
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
6
Rings
0
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
101.21
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
1
logP
1.38
Molar Refractivity
25.59
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Created at
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Updated at
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