24755581
 OpenBabel05082101102D

 35 34  0  0  1  0  0  0  0  0999 V2000
    2.8660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  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
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24755581

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSggAICAAAABAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyNCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-2,6-dimethyl-octanal

>  <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-2,6-dimethyloctanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-2,6-dimethyloctanal

>  <PUBCHEM_IUPAC_NAME>
6-methoxy-2,6-dimethyloctanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-2,6-dimethyl-octanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methoxy-2,6-dimethyl-caprylaldehyde

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

>  <PUBCHEM_IUPAC_INCHIKEY>
XMLIBBMPASIZBW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
186.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.29

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

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

>  <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>
2

>  <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>
3  8  3
9  11  3

$$$$
