5319022
  DSViewer          3D                             0

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.5435   -1.4747    0.0552 O   0  0  0  0  0  0  0  0  0  1
    5.0423   -3.7501    0.0598 O   0  0  0  0  0  0  0  0  0  2
    3.3437   -0.7850   -0.0730 C   0  0  0  0  0  0  0  0  0  3
    2.1234    0.0576   -0.1990 C   0  0  0  0  0  0  0  0  0  4
    3.3232   -2.0945   -0.0499 C   0  0  0  0  0  0  0  0  0  5
    0.8834   -0.7419    0.3171 C   0  0  0  0  0  0  0  0  0  6
    4.7281   -0.3584   -0.0151 C   0  0  0  0  0  0  0  0  0  7
    2.1095   -2.8742   -0.1348 C   0  0  0  0  0  0  0  0  0  8
    0.9407   -2.2402   -0.0035 C   0  0  0  0  0  0  0  0  0  9
    5.1484    0.9031   -0.0330 C   0  0  0  0  0  0  0  0  0 10
    6.6162    1.2003    0.0288 C   0  0  0  0  0  0  0  0  0 11
    4.6923   -2.5655    0.0293 C   0  0  0  0  0  0  0  0  0 12
    6.8323    2.7224   -0.0206 C   0  0  0  0  0  0  0  0  0 13
    8.3398    3.0279    0.0404 C   0  0  0  0  0  0  0  0  0 14
    2.2445    0.9635    0.3950 H   0  0  0  0  0  0  0  0  0 15
    1.9734    0.3256   -1.2448 H   0  0  0  0  0  0  0  0  0 16
    0.8233   -0.6234    1.3989 H   0  0  0  0  0  0  0  0  0 17
   -0.0116   -0.3250   -0.1449 H   0  0  0  0  0  0  0  0  0 18
    2.1465   -3.9507   -0.3016 H   0  0  0  0  0  0  0  0  0 19
    0.0121   -2.7977   -0.1263 H   0  0  0  0  0  0  0  0  0 20
    4.4276    1.7186   -0.0923 H   0  0  0  0  0  0  0  0  0 21
    7.0284    0.8047    0.9571 H   0  0  0  0  0  0  0  0  0 22
    7.1174    0.7344   -0.8196 H   0  0  0  0  0  0  0  0  0 23
    6.4186    3.1182   -0.9482 H   0  0  0  0  0  0  0  0  0 24
    6.3324    3.1881    0.8287 H   0  0  0  0  0  0  0  0  0 25
    8.4942    4.1063    0.0055 H   0  0  0  0  0  0  0  0  0 26
    8.8402    2.5620   -0.8086 H   0  0  0  0  0  0  0  0  0 27
    8.7540    2.6320    0.9677 H   0  0  0  0  0  0  0  0  0 28
  1  7  1  0  0  0
  1 12  1  0  0  0
  2 12  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  8  1  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 10  2  0  0  0
  8  9  2  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 13  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAGgAAAAAADASAgAACCAAABACIAiDSCAAACAAgIAAICAEAAEgIBAIAIQACEAAEwAAIoQKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-

> <PUBCHEM_IUPAC_INCHIKEY>
IQVQXVFMNOFTMU-FLIBITNWSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
190.099

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.238

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=C1C2=C(C=CCC2)C(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C\1/C2=C(C=CCC2)C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
