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Common name


empenthrin

Formula


C18H26O2

CAS


54406-48-3

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+

Physicochemical Properties

Molecular weight:

274.398

Molar refractivity:

81.993

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:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

20.02

Lipophilicity

ALogP:

3.496

MLogP:

3.22

XLogP:

4.441

Water Solubility

CLogS:

-2.966

Geometric

PPSA-1:

486.097

PNSA-1:

139.976

RPCS:

0.502

RNCS:

0.616

THSA:

595.695

TPSA:

30.377

RHSA:

0.951

RPSA:

0.049

Electrostatic

RPCG:

0.192

RNCG:

0.212

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:

0.874

Gau:

6.618