Mrv0541 09271209442D          
 
 24 25  0  0  0  0            999 V2000
    6.2744  -13.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744  -12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7384  -12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384  -13.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4495  -12.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4495  -11.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2024  -11.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9135  -12.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2024  -10.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6246  -12.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0468  -11.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6246  -10.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3357   -9.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0468  -10.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -9.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3935

> <DATABASE_NAME>
t3db

> <SMILES>
CCO\N=C(/CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+

> <INCHI_KEY>
DQFPEYARZIQXRM-LTGZKZEYSA-N

> <FORMULA>
C20H27NO3

> <MOLECULAR_WEIGHT>
329.4333

> <EXACT_MASS>
329.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.846790249929185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.982003553666665

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.541390493423876

> <JCHEM_PKA_STRONGEST_BASIC>
2.19355648559298

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
98.45909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tralkoxydim

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3935

> <NAME>
Tralkoxydim

> <CAS>
87820-88-0

> <SYNONYMS>
2-((1E)-2-ethoxy-1-ethyl-2-azavinyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one; 2-(1-(Ethoxyimino)propyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one; 2-(1-Ethoxyimino-propyl)-3-hydroxy-5-(2,4,6-trimethyl-phenyl)-cyclohex-2-enone; 2-(N-ethoxypropanimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one; 2-(N-ethoxypropanimidoyl)-3-hydroxy-5-mesitylcyclohex-2-en-1-one; 2-[(1E)-N-ethoxypropanimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one; 2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesityl-2-cyclohexen-1-one; 2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesitylcyclohex-2-en-1-one; 2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-enone; 2-{1-[(E)-Ethoxyimino]-propyl}-3-hydroxy-5-(2,4,6-trimethyl-phenyl)-cyclohex-2-enone; Achieve; Grasp; Splendor; Tralkoxidym

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

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