Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02020009
Common Namecis-Jasmone (W)
Systematic Name3-methyl-2-(pent-2Z-enyl)cyclopent-2-enone
Synonyms-
Exact Mass
164.1201 (neutral)    Calculate m/z:
FormulaC11H16O
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
PubChem CID1549018
KEGG IDC08490
HMDB IDHMDB0035601
InChIKeyXMLSXPIVAXONDL-PLNGDYQASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
SMILESC1(C/C=C\CC)C(=O)CCC=1C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
187.37Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.02Molar
Refractivity
50.99