Structure Database (LMSD)

Common Name
3-Hydroxypentan-2-one
Systematic Name
3-Hydroxypentan-2-one
Synonyms
LM ID
LMFA12000022
Formula
C5H10O2
Exact Mass
Calculate m/z
102.06808
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
HDKKRASBPHFULQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
SMILES (Click to copy)
CC(=O)C(O)CC

Other Databases

HMDB ID
HMDB0031516
CHEBI ID
173350
PubChem CID
62484

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 110.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 0.63
Molar Refractivity 27.49

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Created at
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Updated at
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