111037
  -OEChem-11232504212D

 34 34  0     1  0  0  0  0  0999 V2000
    3.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    3.2500    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 13  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 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  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
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

> <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
IGODOXYLBBXFDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
196.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.29

> <PUBCHEM_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3  4  3

$$$$
