Structure Database (LMSD)

Common Name
7-methyl-6-oxo-octanoic acid
Systematic Name
7-methyl-6-oxo-octanoic acid
Synonyms
LM ID
LMFA01060157
Status
Active
Exact Mass
Calculate m/z
172.109945
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)
OCTWQXZMIOXBML-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
SMILES (Click to copy)
C(CCCCC(=O)C(C)C)(=O)O

References

Other Databases

LIPIDAT ID
5281
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 185.35
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.86
Molar Refractivity 45.95

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Created at
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Updated at
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