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Common name


bioallethrin

Formula


C19H26O3

CAS


28991-27-7

IUPAC name


2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


C=CCC1=C(C)C(CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C

INCHI


InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1

Physicochemical Properties

Molecular weight:

302.408

Molar refractivity:

88.996

Num. bonds:

23

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

22

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:

67.03

Lipophilicity

ALogP:

3.572

MLogP:

3.22

XLogP:

3.714

Water Solubility

CLogS:

-3.809

Geometric

PPSA-1:

463.618

PNSA-1:

181.514

RPCS:

0.131

RNCS:

1.341

THSA:

570.418

TPSA:

74.714

RHSA:

0.884

RPSA:

0.116

Electrostatic

RPCG:

0.174

RNCG:

0.201

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.261

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

43.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.046

QEI:

0.908

Gau:

6.897