Structure Database (LMSD)

Common Name
4-keto-n-caprylic acid
Systematic Name
4-oxo-octanoic acid
Synonyms
LM ID
LMFA01060018
Status
Active
Exact Mass
Calculate m/z
158.094295
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RITBMTJPNSJVHF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-6H2,1H3,(H,10,11)
SMILES (Click to copy)
C(CCC)C(=O)CCC(=O)O

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 168.05
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.61
Molar Refractivity 41.40

Admin

Created at
-
Updated at
-