Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060233
Common Name-
Systematic Name5-oxo-8-methy-nonanoic acid
Synonyms-
Exact Mass
186.1256 (neutral)    Calculate m/z:
FormulaC10H18O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
AbbrevFA 10:1;O
PubChem CID132543963
InChIKeyCVTYGALEXWGUJW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H18O3/c1-8(2)6-7-9(11)4-3-5-10(12)13/h8H,3-7H2,1-2H3,(H,12,13)
Click to highlight InChI
SMILES
C(CCCC(=O)CCC(C)C)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
202.65Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.25Molar
Refractivity
50.57