44153717
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.2056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691    0.1034    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1034    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    0.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    1.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -1.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286    1.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    0.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    1.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    1.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100   -0.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2454   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229   -0.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44153717

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgRAAIAAQAiAAAEgAAOAAKAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,5-dimethylhex-4-enyl)-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,5-dimethylhex-4-enyl)-4-methyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-9(2)6-5-7-10(3)12-13-8-11(4)14-12/h6,10-12H,5,7-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UVCDCGGGCGCIRU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)C(C)CCC=C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)C(C)CCC=C(C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
4  2  3
3  8  3
6  10  3

$$$$
