162248
 OpenBabel05082101102D

 40 40  0  0  1  0  0  0  0  0999 V2000
    5.9641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162248

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
260

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIACDSCAAAAAAgAAAIAAAAAAgABAIAIAACAAAEgAAAIAGAwOAOgAAAAAAAAAAAAAAAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-sec-butyl-1-vinyl-cyclohexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2-butan-2-yl-1-ethenylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-butan-2-yl-1-ethenylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2-butan-2-yl-1-ethenylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-butan-2-yl-1-ethenyl-cyclohexyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2-sec-butyl-1-vinyl-cyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h6,11,13H,2,5,7-10H2,1,3-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KOSQMCNVEGXSCQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
224.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1CCCCC1(C=C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1CCCCC1(C=C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
3  5  3
4  11  3
6  12  3

$$$$
