Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000013
Common Name2,3-Heptanedione
Systematic Name2,3-Heptanedione
Synonyms-
Exact Mass
128.0837 (neutral)    Calculate m/z:
FormulaC7H12O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID60983
HMDB IDHMDB0031476
InChIKeyFJPGAMCQJNLTJC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
SMILESCC(=O)C(=O)CCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
141.96Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP1.33Molar
Refractivity
35.21