102024
  DSViewer          3D                             0

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6088    1.9712   -0.4833 O   0  0  0  0  0  0  0  0  0  1
    5.6257    2.3789    0.5767 O   0  0  0  0  0  0  0  0  0  2
    4.7401   -1.7129   -0.2920 C   0  0  2  0  0  0  0  0  0  3
    4.9221   -0.1813   -0.5027 C   0  0  0  0  0  0  0  0  0  4
    3.7039    0.6293    0.0443 C   0  0  2  0  0  0  0  0  0  5
    3.7453   -2.0453    0.8259 C   0  0  0  0  0  0  0  0  0  6
    2.4480   -0.1528   -0.1196 C   0  0  0  0  0  0  0  0  0  7
    2.4407   -1.4141    0.3266 C   0  0  0  0  0  0  0  0  0  8
    6.0601   -2.4186   -0.1345 C   0  0  0  0  0  0  0  0  0  9
    1.1949    0.4956   -0.6309 C   0  0  0  0  0  0  0  0  0 10
    6.0931   -3.9008    0.1001 C   0  0  0  0  0  0  0  0  0 11
    7.2005   -1.7334   -0.2007 C   0  0  0  0  0  0  0  0  0 12
    4.7101    2.7891   -0.1477 C   0  0  0  0  0  0  0  0  0 13
    4.7493    4.2035   -0.6459 C   0  0  0  0  0  0  0  0  0 14
    4.2271   -2.1369   -1.1680 H   0  0  0  0  0  0  0  0  0 15
    5.8232    0.1416    0.0187 H   0  0  0  0  0  0  0  0  0 16
    5.0278    0.0178   -1.5692 H   0  0  0  0  0  0  0  0  0 17
    3.8498    0.6785    1.1346 H   0  0  0  0  0  0  0  0  0 18
    3.6377   -3.1233    0.9464 H   0  0  0  0  0  0  0  0  0 19
    4.0573   -1.6028    1.7720 H   0  0  0  0  0  0  0  0  0 20
    1.5142   -1.9884    0.3351 H   0  0  0  0  0  0  0  0  0 21
    0.3953   -0.2436   -0.6766 H   0  0  0  0  0  0  0  0  0 22
    1.3742    0.8982   -1.6279 H   0  0  0  0  0  0  0  0  0 23
    0.9038    1.3040    0.0399 H   0  0  0  0  0  0  0  0  0 24
    7.1276   -4.2322    0.1886 H   0  0  0  0  0  0  0  0  0 25
    5.6186   -4.4123   -0.7374 H   0  0  0  0  0  0  0  0  0 26
    5.5569   -4.1356    1.0196 H   0  0  0  0  0  0  0  0  0 27
    7.1803   -0.6567   -0.3696 H   0  0  0  0  0  0  0  0  0 28
    8.1538   -2.2492   -0.0860 H   0  0  0  0  0  0  0  0  0 29
    5.6614    4.6872   -0.2967 H   0  0  0  0  0  0  0  0  0 30
    3.8830    4.7465   -0.2679 H   0  0  0  0  0  0  0  0  0 31
    4.7318    4.2059   -1.7358 H   0  0  0  0  0  0  0  0  0 32
  5  1  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 12  2  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAEgAAIIAOAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-yl] acetate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YTHRBOFHFYZBRJ-VXGBXAGGSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
194.131

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1OC(=O)C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H](C[C@H]1OC(=O)C)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  6
3  9  6

$$$$
