Structure Database (LMSD)

Common Name
3-keto-n-caproic acid
Systematic Name
3-oxo-hexanoic acid
Synonyms
LM ID
LMFA01060008
Formula
Exact Mass
Calculate m/z
130.062995
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
BDCLDNALSPBWPQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
SMILES (Click to copy)
C(C)CC(=O)CC(=O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
DFA0392
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 133.45
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.83
Molar Refractivity 32.17

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Updated at
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