125468
  DSViewer          3D                             0

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.6577   -0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  1
    5.5086    1.9130   -0.0008 O   0  0  0  0  0  0  0  0  0  2
    4.1896   -0.0170    0.0003 C   0  0  0  0  0  0  0  0  0  3
    3.0576    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  4
    4.1550   -1.5213    0.0010 C   0  0  0  0  0  0  0  0  0  5
    1.7212   -0.0032    0.0005 C   0  0  0  0  0  0  0  0  0  6
    5.4742    0.6776   -0.0002 C   0  0  0  0  0  0  0  0  0  7
    3.1010    1.7768   -0.0005 H   0  0  0  0  0  0  0  0  0  8
    5.1738   -1.9086    0.0011 H   0  0  0  0  0  0  0  0  0  9
    3.6330   -1.8737   -0.8886 H   0  0  0  0  0  0  0  0  0 10
    3.6332   -1.8728    0.8911 H   0  0  0  0  0  0  0  0  0 11
    0.9262    0.7424    0.0002 H   0  0  0  0  0  0  0  0  0 12
    1.6340   -0.6262    0.8907 H   0  0  0  0  0  0  0  0  0 13
    1.6339   -0.6271   -0.8891 H   0  0  0  0  0  0  0  0  0 14
    7.4270    0.5705   -0.0003 H   0  0  0  0  0  0  0  0  0 15
  1  7  1  0  0  0
  1 15  1  0  0  0
  2  7  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAiDSCAAAAAAAAAAACAEAAEAABAAAAQAAUAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-2-butenoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-2-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
UIERETOOQGIECD-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
100.052

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
100.116

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$