70248167
  -OEChem-05211320312D

 32 32  0     1  0  0  0  0  0999 V2000
    4.5981   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.6550    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 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70248167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxybutoxy)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 3-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(2-oxidanylbutoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxybutoxy)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4/c1-3-10(13)8-16-11-6-4-5-9(7-11)12(14)15-2/h4-7,10,13H,3,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LENMWTLCNNJEJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
224.104859

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
224.25304

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.104859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  11  8
11  13  8
12  14  8
13  14  8
5  2  3
9  10  8
9  12  8

$$$$