Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010024
Common Name2R3R-epoxyneral
Systematic Name2R,3R-Epoxy-3,7-dimethyl-6-octenal
Synonyms-
Exact Mass
168.1150 (neutral)    Calculate m/z:
FormulaC10H16O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem Compound ID (CID)10931830
InChIKeyKXDDDNKGVUBFQS-VHSXEESVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3/t9-,10+/m0/
s1
SMILESCC(C)=CCC[C@@]1(C)O[C@H]1C=O
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
181.50Topological Polar
Surface Area
29.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.66Molar
Refractivity
49.03    
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