Structure Database (LMSD)

O O O
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
LM ID
LMPR0102060011
Formula
C19H26O3
Exact Mass
Calculate m/z
302.188195
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Cyclopropane and cyclobutane monoterpenoids [PR010206]

String Representations

InChiKey (Click to copy)
ZCVAOQKBXKSDMS-BHYGNILZSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1([C@H](CC(=O)C=1CC=C)OC(=O)[C@@H]1C(C)(C)[C@H]1/C=C(/C)\C)C

References

Other Databases

CHEBI ID
39122
PubChem CID
908624

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 325.71
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.29
Molar Refractivity 87.72

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Created at
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Updated at
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