70637068
  -OEChem-05092401512D

 38 38  0     1  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 4-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-hydroxybutoxy)benzoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 4-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 4-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 4-(2-oxidanylbutoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-hydroxybutoxy)benzoic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O4/c1-4-12(15)9-17-13-7-5-11(6-8-13)14(16)18-10(2)3/h5-8,10,12,15H,4,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DQEZHZRLMZIHBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
252.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
252.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(COC1=CC=C(C=C1)C(=O)OC(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(COC1=CC=C(C=C1)C(=O)OC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  14  8
11  15  8
12  14  8
13  15  8
5  2  3
9  12  8
9  13  8

$$$$