Mrv1572004191602192D          

 21 21  0  0  0  0            999 V2000
   -0.0809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  3  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008303

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C

> <INCHI_IDENTIFIER>
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+

> <INCHI_KEY>
YUGWDVYLFSETPE-JLHYYAGUSA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.404

> <EXACT_MASS>
274.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.040655545567745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-4-methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.440671692666669

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.138374694954761

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.95450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
empenthrin

> <JCHEM_VEBER_RULE>
1

> <NAME>
Empenthrin I

> <CAS>
54406-48-3

> <SYNONYMS>
1-ethynyl-2-methylpent-2-enyl  2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropa- necarboxylate; Empenthrin II; Empenthrin III; Empenthrin V

$$$$