Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060161
Common Name5-oxo-pentanoic acid
Systematic Name5-oxo-pentanoic acid
Synonyms-
Exact Mass
116.0473 (neutral)    Calculate m/z:
FormulaC5H8O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
AbbrevFA 5:1;O
LIPIDAT ID6021
PubChem CID439963
KEGG IDC03273
HMDB IDHMDB0012233
CHEBI ID39153
SWISSLIPIDS IDSLM:000000897
InChIKeyVBKPPDYGFUZOAJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)
Click to highlight InChI
SMILES
C(CCCC([H])=O)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
116.15Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP0.44Molar
Refractivity
27.55