69426789
  -OEChem-05112417432D

 37 37  0     0  0  0  0  0  0999 V2000
    2.8660   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69426789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgNJjaMNRqCeSCk4BEKqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2-isopropoxyethoxy)phenyl]-3-oxo-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxo-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-oxo-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-oxo-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylidene-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(2-isopropoxyethoxy)phenyl]-3-keto-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O5/c1-10(2)18-7-8-19-12-5-3-11(4-6-12)13(15)9-14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
LGCYWKVKEUXTGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
266.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
266.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OCCOC1=CC=C(C=C1)C(=O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OCCOC1=CC=C(C=C1)C(=O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  13  8
11  14  8
12  15  8
12  16  8
13  15  8
14  16  8

$$$$