40488241
  DSViewer          3D                             0

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6675    2.0341    0.4844 O   0  0  0  0  0  0  0  0  0  1
    5.7278    2.3484   -0.5181 O   0  0  0  0  0  0  0  0  0  2
    2.3408    0.0199    0.1860 C   0  0  1  0  0  0  0  0  0  3
    4.8414   -1.5645    0.0148 C   0  0  2  0  0  0  0  0  0  4
    3.7116    0.6995   -0.0640 C   0  0  2  0  0  0  0  0  0  5
    4.8359   -0.1421    0.6122 C   0  0  0  0  0  0  0  0  0  6
    2.3626   -1.4077   -0.4206 C   0  0  0  0  0  0  0  0  0  7
    3.4771   -2.2556    0.2343 C   0  0  0  0  0  0  0  0  0  8
    2.0436   -0.0480    1.7066 C   0  0  0  0  0  0  0  0  0  9
    5.9566   -2.3806    0.6189 C   0  0  0  0  0  0  0  0  0 10
    5.8216   -3.8729    0.7433 C   0  0  0  0  0  0  0  0  0 11
    7.0779   -1.7842    1.0181 C   0  0  0  0  0  0  0  0  0 12
    4.8176    2.7970    0.1904 C   0  0  0  0  0  0  0  0  0 13
    4.9184    4.2000    0.7121 C   0  0  0  0  0  0  0  0  0 14
    1.5526    0.6088   -0.3035 H   0  0  0  0  0  0  0  0  0 15
    5.0203   -1.4802   -1.0662 H   0  0  0  0  0  0  0  0  0 16
    3.8913    0.7520   -1.1468 H   0  0  0  0  0  0  0  0  0 17
    4.6518   -0.1992    1.6850 H   0  0  0  0  0  0  0  0  0 18
    5.8015    0.3309    0.4334 H   0  0  0  0  0  0  0  0  0 19
    1.3987   -1.8861   -0.2468 H   0  0  0  0  0  0  0  0  0 20
    2.5468   -1.3393   -1.4927 H   0  0  0  0  0  0  0  0  0 21
    3.4942   -3.2467   -0.2190 H   0  0  0  0  0  0  0  0  0 22
    3.2837   -2.3476    1.3031 H   0  0  0  0  0  0  0  0  0 23
    1.0781   -0.5275    1.8675 H   0  0  0  0  0  0  0  0  0 24
    2.0206    0.9611    2.1182 H   0  0  0  0  0  0  0  0  0 25
    2.8228   -0.6253    2.2042 H   0  0  0  0  0  0  0  0  0 26
    6.7222   -4.2828    1.2003 H   0  0  0  0  0  0  0  0  0 27
    5.6857   -4.3097   -0.2461 H   0  0  0  0  0  0  0  0  0 28
    4.9588   -4.1095    1.3661 H   0  0  0  0  0  0  0  0  0 29
    7.1904   -0.7056    0.9084 H   0  0  0  0  0  0  0  0  0 30
    7.8835   -2.3746    1.4547 H   0  0  0  0  0  0  0  0  0 31
    5.8636    4.6395    0.3936 H   0  0  0  0  0  0  0  0  0 32
    4.8728    4.1874    1.8011 H   0  0  0  0  0  0  0  0  0 33
    4.0922    4.7938    0.3210 H   0  0  0  0  0  0  0  0  0 34
  5  1  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40488241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABACIAgDSCAAAAAAgAAAAAAAAAAgAAAIAAQACAAAEgAAAAAGAwPAOAAAAAAAAAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,5S)-5-isopropenyl-2-methyl-cyclohexyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2R,5S)-2-methyl-5-(1-methylethenyl)cyclohexyl] ester

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,5S)-2-methyl-5-prop-1-en-2-yl-cyclohexyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2R,5S)-5-isopropenyl-2-methyl-cyclohexyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUSIZTVSUSBSQI-USWWRNFRSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
196.146

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.286

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1OC(=O)C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H](C[C@@H]1OC(=O)C)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
5  1  5
3  9  5
4  10  5

$$$$
