90776
 OpenBabel05082101102D

 30 29  0  0  1  0  0  0  0  0999 V2000
    8.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90776

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAIMICAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyl-2-methylene-oct-6-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-2-methylene-6-octenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyl-2-methylideneoct-6-enal

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethyl-2-methylideneoct-6-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyl-2-methylidene-oct-6-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethyl-2-methylene-oct-6-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,8,10H,4-5,7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FAGYGFPZNTYLAO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  5  3

$$$$
