70570144
  -OEChem-05112416122D

 55 55  0     1  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70570144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeI7OzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl 4-(3-methyloctoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-methyloctoxy)benzoic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl 4-(3-methyloctoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
butyl 4-(3-methyloctoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl 4-(3-methyloctoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-methyloctoxy)benzoic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-4-6-8-9-17(3)14-16-22-19-12-10-18(11-13-19)20(21)23-15-7-5-2/h10-13,17H,4-9,14-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QUCRKDDXXQHEMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.7

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)CCOC1=CC=C(C=C1)C(=O)OCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)CCOC1=CC=C(C=C1)C(=O)OCCCC

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  18  8
15  19  8
17  18  8
17  19  8
4  9  3

$$$$