Structure Database (LMSD)

O OH
Common Name
3-Hydroxyoctan-2-one
Systematic Name
3-Hydroxyoctan-2-one
Synonyms
LM ID
LMFA12000125
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
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)
QWEHQNZGVUHHME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3
SMILES (Click to copy)
CC(=O)C(O)CCCCC

References

Other Databases

HMDB ID
HMDB0032335
CHEBI ID
179942
PubChem CID
6428543

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 161.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.80
Molar Refractivity 41.34

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Created at
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Updated at
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