19223
 OpenBabel05082101102D

 35 34  0  0  1  0  0  0  0  0999 V2000
    2.8660   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19223

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSggAICAAAABAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-3,7-dimethyl-octanal

>  <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-3,7-dimethyloctanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-3,7-dimethyloctanal

>  <PUBCHEM_IUPAC_NAME>
7-methoxy-3,7-dimethyloctanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-3,7-dimethyl-octanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-3,7-dimethyl-caprylaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IDWULKZGRNHZNR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
186.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)OC)CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)OC)CC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
7  11  3

$$$$
