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Common name


chlorempenthrin

Formula


C16H20Cl2O2

CAS


54407-47-5

IUPAC name


1-ethynyl-2-methyl-2-penten-1-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate

SMILES


CCC=C(C)C(C#C)OC(=O)C1C(C=C(Cl)Cl)C1(C)C

INCHI


InChI=1S/C16H20Cl2O2/c1-6-8-10(3)12(7-2)20-15(19)14-11(9-13(17)18)16(14,4)5/h2,8-9,11-12,14H,6H2,1,3-5H3

Physicochemical Properties

Molecular weight:

315.235

Molar refractivity:

82.523

Num. bonds:

20

Num. double bonds:

3

Num. triple bonds:

1

Num. heavy atoms:

20

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

20.04

Lipophilicity

ALogP:

3.388

MLogP:

2.78

XLogP:

4.526

Water Solubility

CLogS:

-3.406

Geometric

PPSA-1:

415.403

PNSA-1:

307.781

RPCS:

0.398

RNCS:

0.83

THSA:

704.903

TPSA:

18.28

RHSA:

0.975

RPSA:

0.025

Electrostatic

RPCG:

0.192

RNCG:

0.211

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.3

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

26.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.138

QEI:

0.905

Gau:

6.719