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Common name


juvenile hormone III

Formula


C16H26O3

CAS


22963-93-5

IUPAC name


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

SMILES


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

INCHI


InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1

Physicochemical Properties

Molecular weight:

266.376

Molar refractivity:

76.994

Num. bonds:

19

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

19

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:

19.03

Lipophilicity

ALogP:

2.215

MLogP:

2.89

XLogP:

3.432

Water Solubility

CLogS:

-3.356

Geometric

PPSA-1:

528.099

PNSA-1:

165.378

RPCS:

1.39

RNCS:

7.566

THSA:

617.633

TPSA:

75.843

RHSA:

0.891

RPSA:

0.109

Electrostatic

RPCG:

0.199

RNCG:

0.255

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.421

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

38.83
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.122

QEI:

0.909

Gau:

6.995