58774008
  -OEChem-04182406212D

 23 22  0     0  0  0  0  0  0999 V2000
    5.4641    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58774008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEABBAAAIQACEAAAAAACIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxyethyl (Z)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-hydroxy-2-butenoic acid 2-methoxyethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxyethyl (<I>Z</I>)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_NAME>
2-methoxyethyl (Z)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxyethyl (Z)-3-oxidanylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-hydroxybut-2-enoic acid 2-methoxyethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h5,8H,3-4H2,1-2H3/b6-5-

> <PUBCHEM_IUPAC_INCHIKEY>
AUBMVKFZWQDUOM-WAYWQWQTSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
160.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
160.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)OCCOC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/C(=O)OCCOC)/O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$