538497
  DSViewer          3D                             0

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0242    2.8642   -0.5612 O   0  0  0  0  0  0  0  0  0  1
    4.7379    3.4611    0.3723 O   0  0  0  0  0  0  0  0  0  2
    3.4229    1.6885   -0.0197 C   0  0  3  0  0  0  0  0  0  3
    2.5658    0.9766   -1.0896 C   0  0  0  0  0  0  0  0  0  4
    2.0495   -0.3193   -0.4753 C   0  0  0  0  0  0  0  0  0  5
    3.2801   -1.2357   -0.3376 C   0  0  3  0  0  0  0  0  0  6
    4.4957    0.7623    0.5248 C   0  0  0  0  0  0  0  0  0  7
    4.4193   -0.5682    0.4007 C   0  0  0  0  0  0  0  0  0  8
    2.5183    2.1148    1.1608 C   0  0  0  0  0  0  0  0  0  9
    2.9561   -2.5699    0.2798 C   0  0  0  0  0  0  0  0  0 10
    1.5311   -3.0357    0.3833 C   0  0  0  0  0  0  0  0  0 11
    3.9413   -3.3535    0.7169 C   0  0  0  0  0  0  0  0  0 12
    1.7279    1.6114   -1.3777 H   0  0  0  0  0  0  0  0  0 13
    3.1738    0.7561   -1.9670 H   0  0  0  0  0  0  0  0  0 14
    1.6081   -0.1266    0.5025 H   0  0  0  0  0  0  0  0  0 15
    1.3053   -0.7781   -1.1264 H   0  0  0  0  0  0  0  0  0 16
    3.6704   -1.4361   -1.3447 H   0  0  0  0  0  0  0  0  0 17
    5.3567    1.1953    1.0339 H   0  0  0  0  0  0  0  0  0 18
    5.1993   -1.1877    0.8435 H   0  0  0  0  0  0  0  0  0 19
    2.0455    1.2333    1.5937 H   0  0  0  0  0  0  0  0  0 20
    1.7497    2.7991    0.8015 H   0  0  0  0  0  0  0  0  0 21
    3.1214    2.6128    1.9200 H   0  0  0  0  0  0  0  0  0 22
    1.5026   -4.0176    0.8556 H   0  0  0  0  0  0  0  0  0 23
    1.0961   -3.1001   -0.6141 H   0  0  0  0  0  0  0  0  0 24
    0.9595   -2.3277    0.9835 H   0  0  0  0  0  0  0  0  0 25
    4.9775   -3.0277    0.6268 H   0  0  0  0  0  0  0  0  0 26
    3.7109   -4.3203    1.1646 H   0  0  0  0  0  0  0  0  0 27
    5.1728    4.2631   -0.0089 H   0  0  0  0  0  0  0  0  0 28
  1  2  1  0  0  0
  1  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  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>
168.115

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.233

> <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>
168.115

> <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

$$$$
