20240
  -OEChem-04252401502D

 28 28  0     0  0  0  0  0  0999 V2000
    3.7320    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCNRqCcQAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isobutyl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid 2-methylpropyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropyl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
2-methylpropyl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl 4-oxidanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzoic acid isobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPJVKCRENWUEJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
194.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
194.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC(=O)C1=CC=C(C=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC(=O)C1=CC=C(C=C1)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
8  10  8
8  11  8

$$$$