637523
  DSViewer          3D                             0

 33 32  0  0  0  0  0  0  0  0999 V2000
    4.8026   -0.3114    0.0004 O   0  0  0  0  0  0  0  0  0  1
    3.7235    1.6965   -0.0004 O   0  0  0  0  0  0  0  0  0  2
    8.4624    0.5887    0.0001 C   0  0  0  0  0  0  0  0  0  3
    9.7353   -0.2756    0.0003 C   0  0  0  0  0  0  0  0  0  4
    7.2246   -0.3246    0.0005 C   0  0  0  0  0  0  0  0  0  5
   10.9746    0.6369   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    5.9519    0.5384    0.0002 C   0  0  0  0  0  0  0  0  0  7
   12.2482   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  8
    3.6459    0.4626    0.0001 C   0  0  0  0  0  0  0  0  0  9
    2.3370   -0.1849    0.0002 C   0  0  0  0  0  0  0  0  0 10
    2.2473   -1.6872    0.0008 C   0  0  0  0  0  0  0  0  0 11
    1.2314    0.5606   -0.0002 C   0  0  0  0  0  0  0  0  0 12
   -0.1293   -0.0813   -0.0001 C   0  0  0  0  0  0  0  0  0 13
    8.4502    1.2179    0.8901 H   0  0  0  0  0  0  0  0  0 14
    8.4501    1.2174   -0.8902 H   0  0  0  0  0  0  0  0  0 15
    9.7474   -0.9043    0.8906 H   0  0  0  0  0  0  0  0  0 16
    9.7473   -0.9049   -0.8897 H   0  0  0  0  0  0  0  0  0 17
    7.2370   -0.9539   -0.8895 H   0  0  0  0  0  0  0  0  0 18
    7.2371   -0.9533    0.8908 H   0  0  0  0  0  0  0  0  0 19
   10.9625    1.2657   -0.8904 H   0  0  0  0  0  0  0  0  0 20
   10.9626    1.2662    0.8898 H   0  0  0  0  0  0  0  0  0 21
    5.9390    1.1671   -0.8901 H   0  0  0  0  0  0  0  0  0 22
    5.9390    1.1677    0.8901 H   0  0  0  0  0  0  0  0  0 23
   13.1264    0.4177   -0.0003 H   0  0  0  0  0  0  0  0  0 24
   12.2605   -0.8575   -0.8897 H   0  0  0  0  0  0  0  0  0 25
   12.2607   -0.8570    0.8901 H   0  0  0  0  0  0  0  0  0 26
    1.2000   -1.9891    0.0008 H   0  0  0  0  0  0  0  0  0 27
    2.7383   -2.0806    0.8909 H   0  0  0  0  0  0  0  0  0 28
    2.7385   -2.0813   -0.8889 H   0  0  0  0  0  0  0  0  0 29
    1.3145    1.6474   -0.0006 H   0  0  0  0  0  0  0  0  0 30
   -0.8967    0.6928   -0.0005 H   0  0  0  0  0  0  0  0  0 31
   -0.2393   -0.7008    0.8900 H   0  0  0  0  0  0  0  0  0 32
   -0.2391   -0.7015   -0.8897 H   0  0  0  0  0  0  0  0  0 33
  1  7  1  0  0  0
  1  9  1  0  0  0
  2  9  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  8  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAAAAAACAEAAEAABAIAIQACEAAEAAAAIYGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexyl (E)-2-methylbut-2-enoate

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

> <PUBCHEM_IUPAC_NAME>
hexyl (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexyl (E)-2-methylbut-2-enoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+

> <PUBCHEM_IUPAC_INCHIKEY>
JTCIUOKKVACNCK-BJMVGYQFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
184.146

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.275

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$