7794
  DSViewer          3D                             0

 29 28  0  0  0  0  0  0  0  0999 V2000
   10.8896    0.9481   -0.1448 O   0  0  0  0  0  0  0  0  0  1
    7.3168    0.2466    0.0726 C   0  0  3  0  0  0  0  0  0  2
    6.0188    1.0537   -0.1187 C   0  0  0  0  0  0  0  0  0  3
    4.8000    0.1445    0.1204 C   0  0  0  0  0  0  0  0  0  4
    8.5264    1.1682   -0.1697 C   0  0  0  0  0  0  0  0  0  5
    7.3535   -0.9252   -0.9306 C   0  0  0  0  0  0  0  0  0  6
    3.5401    0.9417   -0.0674 C   0  0  0  0  0  0  0  0  0  7
    2.3448    0.3558    0.0128 C   0  0  0  0  0  0  0  0  0  8
    9.7977    0.3925    0.0184 C   0  0  0  0  0  0  0  0  0  9
    1.1012    1.1742   -0.1774 C   0  0  0  0  0  0  0  0  0 10
    2.2339   -1.1196    0.2887 C   0  0  0  0  0  0  0  0  0 11
    7.3554   -0.1474    1.0985 H   0  0  0  0  0  0  0  0  0 12
    5.9986    1.8802    0.5916 H   0  0  0  0  0  0  0  0  0 13
    5.9834    1.4464   -1.1349 H   0  0  0  0  0  0  0  0  0 14
    4.8173   -0.6815   -0.5906 H   0  0  0  0  0  0  0  0  0 15
    4.8335   -0.2491    1.1363 H   0  0  0  0  0  0  0  0  0 16
    8.4869    1.5581   -1.1868 H   0  0  0  0  0  0  0  0  0 17
    8.4989    1.9962    0.5387 H   0  0  0  0  0  0  0  0  0 18
    8.2730   -1.4939   -0.7923 H   0  0  0  0  0  0  0  0  0 19
    7.3179   -0.5347   -1.9476 H   0  0  0  0  0  0  0  0  0 20
    6.4955   -1.5760   -0.7615 H   0  0  0  0  0  0  0  0  0 21
    3.6039    2.0106   -0.2713 H   0  0  0  0  0  0  0  0  0 22
    9.7579   -0.6600    0.2988 H   0  0  0  0  0  0  0  0  0 23
    0.2252    0.5333   -0.0782 H   0  0  0  0  0  0  0  0  0 24
    1.1104    1.6248   -1.1699 H   0  0  0  0  0  0  0  0  0 25
    1.0635    1.9596    0.5775 H   0  0  0  0  0  0  0  0  0 26
    1.1827   -1.4066    0.3160 H   0  0  0  0  0  0  0  0  0 27
    2.6969   -1.3460    1.2492 H   0  0  0  0  0  0  0  0  0 28
    2.7415   -1.6763   -0.4991 H   0  0  0  0  0  0  0  0  0 29
  1  9  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  9  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMICAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyloct-6-enal

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-6-octenal

> <PUBCHEM_IUPAC_NAME>
3,7-dimethyloct-6-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyloct-6-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethyloct-6-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NEHNMFOYXAPHSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
154.136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.249

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  3

$$$$
