Molecule ID: 15558638

IUPAC Name: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

Description: The molecule is a partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches.

SMILES: C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O

SELFIES: [C][=C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O]

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+/m1/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 4.8