Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010505
Common Nameethyl 2E-propenoate
Systematic Nameethyl 2E-propenoate
SynonymsWE(2:0/3:1(2E))
Exact Mass
100.0524 (neutral)    Calculate m/z:
FormulaC5H8O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID8821
HMDB IDHMDB0033978
InChIKeyJIGUQPWFLRLWPJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3
SMILESO=C(C=C)OCC
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
107.36Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP1.02Molar
Refractivity
27.32