Structure Database (LMSD)

Common Name
Pelargonyl acetic acid
Systematic Name
3-oxo-undecanoic acid
Synonyms
LM ID
LMFA01060034
Status
Active
Exact Mass
Calculate m/z
200.141245
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)
RYAXOIRSQGWHQD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-10(12)9-11(13)14/h2-9H2,1H3,(H,13,14)
SMILES (Click to copy)
C(CCCCCC)CC(=O)CC(=O)O

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 219.95
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.78
Molar Refractivity 55.25

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Updated at
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