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Common name


juvenile hormone I

Formula


C18H30O3

CAS


13804-51-8

IUPAC name


methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyl-2-oxiranyl]-3-methyl-2,6-nonadienoate

SMILES


CC/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1[C@](C)(CC)O1

INCHI


InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1

Physicochemical Properties

Molecular weight:

294.429

Molar refractivity:

84.92

Num. bonds:

21

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

21.03

Lipophilicity

ALogP:

1.204

MLogP:

3.11

XLogP:

4.254

Water Solubility

CLogS:

-4.155

Geometric

PPSA-1:

563.425

PNSA-1:

161.43

RPCS:

1.193

RNCS:

6.692

THSA:

651.827

TPSA:

73.028

RHSA:

0.899

RPSA:

0.101

Electrostatic

RPCG:

0.186

RNCG:

0.238

Flexibility

Num. Rot. bonds:

10

Frac. of Rot. bonds:

0.476

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

38.83
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.985

QEI:

0.714

Gau:

6.469