Structure Database (LMSD)

O OH
Common Name
3-Hydroxyheptan-2-one
Systematic Name
3-Hydroxyheptan-2-one
Synonyms
LM ID
LMFA12000021
Formula
C7H14O2
Exact Mass
Calculate m/z
130.09938
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)
CGEJGVJCYONJRA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2/c1-3-4-5-7(9)6(2)8/h7,9H,3-5H2,1-2H3
SMILES (Click to copy)
CC(=O)C(O)CCCC

References

Other Databases

CHEBI ID
180003
PubChem CID
9942152

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 144.60
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.41
Molar Refractivity 36.72

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Created at
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Updated at
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