IUPAC name
(2E)-1-ethynyl-2-methyl-2-penten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
SMILES
CC/C=C(\C)/C(C#C)OC(=O)C1C(C=C(C)C)C1(C)C
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
empenthrin
IUPAC name
(2E)-1-ethynyl-2-methyl-2-penten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
SMILES
CC/C=C(\C)/C(C#C)OC(=O)C1C(C=C(C)C)C1(C)C
INCHI
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+
FORMULA
C18H26O2
Common name
empenthrin
IUPAC name
(2E)-1-ethynyl-2-methyl-2-penten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
Molecular weight
274.398
clogP
4.547
clogS
-2.966
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
26.3
Number of Rings
1
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00022 | prop-1-ene |
|
CC=C | 0.0299 |
| FDBF00077 | (Z)-pent-2-ene |
|
C(C)C=CC | 0.0065 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF01488 | 2-methylprop-1-ene |
|
C=C(C)C | 0.0131 |
| FDBF02358 | prop-2-ynyl formate |
|
O(C=O)CC#C | 0.0010 |
| FDBF03080 | 1,1-dimethylcyclopropane |
|
C1(CC1)(C)C | 0.0086 |
| FDBF04571 | (2S)-1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane |
|
C(=C(C)C)[C@@H]1CC1(C)C | 0.0041 |
| FDBF04732 | 2-methylprop-2-enyl formate |
|
C(OC=O)C(=C)C | 0.0010 |
| FDBF04734 | methyl (1S)-2,2-dimethylcyclopropane-1-carboxylate |
|
COC(=O)[C@@H]1C(C1)(C)C | 0.0021 |
| FDBF04910 | methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate |
|
COC(=O)[C@@H]1C([C@@H]1C=C(C)C)(C)C | 0.0014 |
10 ,
2
