538497
  -OEChem-09041500442D

 28 28  0     1  0  0  0  0  0999 V2000
    3.3660    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0485    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -1.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
538497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAADAAADUSAgAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAEAAEgAAIAAOAwEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroperoxy-6-isopropenyl-3-methyl-cyclohexene

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroperoxy-3-methyl-6-(1-methylethenyl)cyclohexene

> <PUBCHEM_IUPAC_NAME>
3-hydroperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(dioxidanyl)-3-methyl-6-prop-1-en-2-yl-cyclohexene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroperoxy-6-isopropenyl-3-methyl-cyclohexene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LCOVCELWSKTKHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
168.11503

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.23284

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CCC(C=C1)(C)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C1CCC(C=C1)(C)OO

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  9  3
6  17  3

$$$$
