Structure Database (LMSD)

Common Name
O-octanoylcarnitine
Systematic Name
3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-(octanoyloxy)-4-(trimethylammonio)butanoate
  • octanoylcarnitine
LM ID
LMFA07070095
Status
Active
Exact Mass
Calculate m/z
287.209659
Formula
Abbrev



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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)
CXTATJFJDMJMIY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3
SMILES (Click to copy)
O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCC

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 308.94
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 1.68
Molar Refractivity 77.47

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Created at
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Updated at
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