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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102060011
Common Name(-)-trans-(S)-allethrin
Systematic Name(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-
3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
Synonyms(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-
methylprop-1-en-1-yl)cyclopropanecarboxylate
Exact Mass
302.1882 (neutral)    Calculate m/z:
FormulaC19H26O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Cyclopropane and cyclobutane monoterpenoids [PR010206]
PubChem CID908624
CHEBI ID39122
InChIKeyZCVAOQKBXKSDMS-BHYGNILZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1
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SMILES
C1([C@H](CC(=O)C=1CC=C)OC(=O)[C@@H]1C(C)(C)[C@H]1/C=C(/C)\C)C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings2Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
325.71Topological Polar
Surface Area
43.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP4.29Molar
Refractivity
87.72