Mrv1572004221603572D          

 21 21  0  0  0  0            999 V2000
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017437

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)COC1=CC=C(Cl)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H25ClO3/c1-4-6-7-14(5-2)11-21-17(19)12-20-16-9-8-15(18)10-13(16)3/h8-10,14H,4-7,11-12H2,1-3H3

> <INCHI_KEY>
IDGRPSMONFWWEK-UHFFFAOYSA-N

> <FORMULA>
C17H25ClO3

> <MOLECULAR_WEIGHT>
312.83

> <EXACT_MASS>
312.1492224

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13909581595981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.579495816333334

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88595418612738

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
85.36909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
MCPA-2-ethylhexyl

> <CAS>
29450-45-1

> <SYNONYMS>
MCPA-2-Ethylhexylester

$$$$