5352696
  DSViewer          3D                             0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.6645    1.7429   -0.0007 O   0  0  0  0  0  0  0  0  0  1
    6.6809    2.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  2
    8.0266    1.2920    0.0005 C   0  0  0  0  0  0  0  0  0  3
    5.5091    1.0345    0.0001 C   0  0  0  0  0  0  0  0  0  4
    2.9571   -0.3149    0.0003 C   0  0  0  0  0  0  0  0  0  5
    1.5259   -0.8962    0.0002 C   0  0  0  0  0  0  0  0  0  6
    9.1681    2.3282    0.0003 C   0  0  0  0  0  0  0  0  0  7
    3.0330    1.2308   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    4.2258    1.8189   -0.0003 C   0  0  0  0  0  0  0  0  0  9
    1.5720   -2.4319    0.0008 C   0  0  0  0  0  0  0  0  0 10
   10.5268    1.6055    0.0008 C   0  0  0  0  0  0  0  0  0 11
    0.1316   -2.9795    0.0007 C   0  0  0  0  0  0  0  0  0 12
    1.8355    2.1322   -0.0007 C   0  0  0  0  0  0  0  0  0 13
    6.6173    2.6618    0.8899 H   0  0  0  0  0  0  0  0  0 14
    6.6176    2.6611   -0.8904 H   0  0  0  0  0  0  0  0  0 15
    8.0994    0.6674    0.8908 H   0  0  0  0  0  0  0  0  0 16
    8.0997    0.6668   -0.8894 H   0  0  0  0  0  0  0  0  0 17
    5.5590    0.4071   -0.8898 H   0  0  0  0  0  0  0  0  0 18
    5.5588    0.4077    0.8905 H   0  0  0  0  0  0  0  0  0 19
    3.4700   -0.6785    0.8907 H   0  0  0  0  0  0  0  0  0 20
    3.4704   -0.6792   -0.8895 H   0  0  0  0  0  0  0  0  0 21
    0.9986   -0.5524    0.8901 H   0  0  0  0  0  0  0  0  0 22
    0.9990   -0.5531   -0.8902 H   0  0  0  0  0  0  0  0  0 23
    9.0903    2.9521   -0.8901 H   0  0  0  0  0  0  0  0  0 24
    9.0900    2.9527    0.8902 H   0  0  0  0  0  0  0  0  0 25
    4.2751    2.9078   -0.0007 H   0  0  0  0  0  0  0  0  0 26
    2.0954   -2.7815   -0.8890 H   0  0  0  0  0  0  0  0  0 27
    2.0950   -2.7808    0.8912 H   0  0  0  0  0  0  0  0  0 28
   11.3305    2.3417    0.0007 H   0  0  0  0  0  0  0  0  0 29
   10.6069    0.9808   -0.8888 H   0  0  0  0  0  0  0  0  0 30
   10.6066    0.9814    0.8909 H   0  0  0  0  0  0  0  0  0 31
    0.1567   -4.0692    0.0011 H   0  0  0  0  0  0  0  0  0 32
   -0.3908   -2.6290   -0.8894 H   0  0  0  0  0  0  0  0  0 33
   -0.3912   -2.6283    0.8903 H   0  0  0  0  0  0  0  0  0 34
    2.0114    3.2079   -0.0012 H   0  0  0  0  0  0  0  0  0 35
  1 13  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  7  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  9  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 10  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 11  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-butyloct-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butyl-2-octenal

> <PUBCHEM_IUPAC_NAME>
(E)-2-butyloct-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-butyloct-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-butyloct-2-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10+

> <PUBCHEM_IUPAC_INCHIKEY>
LYGMPIZYNJGJKP-ZRDIBKRKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
182.167

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
182.302

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=C(CCCC)C=O

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167

> <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

$$$$
