Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPR0102060013
Common Name	(+)-cis-(S)-allethrin
Systematic Name	(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl- 3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
Synonyms	(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2- methylprop-1-en-1-yl)cyclopropanecarboxylate
Exact Mass	302.1882 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C19H26O3
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C10 isoprenoids (monoterpenes) [PR0102]
Class Level 4	Cyclopropane and cyclobutane monoterpenoids [PR010206]
PubChem CID	908625
CHEBI ID	39136
InChIKey	ZCVAOQKBXKSDMS-XIRDDKMYSA-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
SMILES	C1([C@H](CC(=O)C=1CC=C)OC(=O)[C@H]1C(C)(C)[C@H]1/C=C(/C)\C)C
MS Spectra	-
Status	Active
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