Structure Database (LMSD)

O OH
Common Name
3R-Hydroxyhexan-2-one
Systematic Name
3R-Hydroxyhexan-2-one
Synonyms
LM ID
LMFA12000077
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
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)
UHSBCAJZDUQTHH-ZCFIWIBFSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3/t6-/m1/s1
SMILES (Click to copy)
CC(=O)[C@H](O)CCC

References

Other Databases

CHEBI ID
179305
PubChem CID
11768551

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.02
Molar Refractivity 32.11

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Created at
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Updated at
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