Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020291
Common NameValproic acid (W)
Systematic Name2-propylpentanoic acid
Synonyms-
Exact Mass
144.1150 (neutral)    Calculate m/z:
FormulaC8H16O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
PubChem CID3121
HMDB IDHMDB0001877
InChIKeyNIJJYAXOARWZEE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
SMILESC(=O)(O)C(CCC)CCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
161.90Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.29Molar
Refractivity
40.94