Structure Database (LMSD)

O OH
Common Name
3-Hydroxy-3-methylbutan-2-one
Systematic Name
3-Hydroxy-3-methylbutan-2-one
Synonyms
LM ID
LMFA12000066
Formula
C5H10O2
Exact Mass
Calculate m/z
102.06808
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BNDRWEVUODOUDW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
SMILES (Click to copy)
CC(=O)C(C)(O)C

References

Other Databases

CHEBI ID
179407
PubChem CID
8261

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
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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