IUPAC name
2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
SMILES
C=CCC1=C(C)C(CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
bioallethrin
IUPAC name
2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
SMILES
C=CCC1=C(C)C(CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C
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
FORMULA
C19H26O3
Common name
bioallethrin
IUPAC name
2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
Molecular weight
302.408
clogP
4.628
clogS
-3.809
HBond Acceptor
3
HBond Donor
0
Total Polar Surface Area
43.37
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00022 | prop-1-ene |
|
CC=C | 0.0299 |
| FDBF01488 | 2-methylprop-1-ene |
|
C=C(C)C | 0.0131 |
| FDBF03080 | 1,1-dimethylcyclopropane |
|
C1(CC1)(C)C | 0.0086 |
| FDBF04569 | [(1R)-2,3-dimethyl-4-oxocyclopent-2-en-1-yl] formate |
|
CC1=C([C@@H](CC1=O)OC=O)C | 0.0014 |
| FDBF04571 | (2S)-1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane |
|
C(=C(C)C)[C@@H]1CC1(C)C | 0.0041 |
| FDBF04573 | [(1R)-2-methyl-4-oxocyclopent-2-en-1-yl] formate |
|
C1=C([C@@H](CC1=O)OC=O)C | 0.0014 |
| FDBF04656 | [(1R)-2-methyl-4-oxocyclopent-2-en-1-yl] (1R)-2,2-dimethylcyclopropane-1-carboxylate |
|
C1=C([C@@H](CC1=O)OC(=O)[C@H]1C(C1)(C)C)C | 0.0003 |
| FDBF04657 | [(1R)-2,3-dimethyl-4-oxocyclopent-2-en-1-yl] (1R)-2,2-dimethylcyclopropane-1-carboxylate |
|
CC1=C([C@@H](CC1=O)OC(=O)[C@H]1C(C1)(C)C)C | 0.0003 |
| FDBF05385 | [(1S,5R)-3,5-dimethyl-4-oxocyclopent-2-en-1-yl] formate |
|
C1(=C[C@@H]([C@H](C1=O)C)OC=O)C | 0.0052 |
| FDBF05386 | [(1S,5R)-5-methyl-4-oxocyclopent-2-en-1-yl] (1S)-2,2-dimethylcyclopropane-1-carboxylate |
|
[C@H]1(C(C1)(C)C)C(=O)O[C@@H]1[C@H](C(=O)C=C1)C | 0.0052 |
12 ,
2
