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Common name


hydroprene

Formula


C17H30O2

CAS


41096-46-2

IUPAC name


ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate

SMILES


CCOC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)C

INCHI


InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+

Physicochemical Properties

Molecular weight:

266.419

Molar refractivity:

80.61

Num. bonds:

18

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

19

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:

18.02

Lipophilicity

ALogP:

2.529

MLogP:

3.11

XLogP:

6.891

Water Solubility

CLogS:

-3.808

Geometric

PPSA-1:

661.793

PNSA-1:

196.301

RPCS:

4.457

RNCS:

5.702

THSA:

788.877

TPSA:

69.217

RHSA:

0.919

RPSA:

0.081

Electrostatic

RPCG:

0.219

RNCG:

0.239

Flexibility

Num. Rot. bonds:

10

Frac. of Rot. bonds:

0.556

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

26.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.159

QEI:

0.677

Gau:

5.986