34645
  DSViewer          3D                             0

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2485    0.8920   -0.2248 O   0  0  0  0  0  0  0  0  0  1
    3.7421   -1.7607    0.0933 C   0  0  3  0  0  0  0  0  0  2
    4.7166   -1.1371   -0.9430 C   0  0  0  0  0  0  0  0  0  3
    3.6608    1.0086    0.0848 C   0  0  3  0  0  0  0  0  0  4
    4.6660    0.4339   -0.9529 C   0  0  0  0  0  0  0  0  0  5
    2.3143   -1.2314   -0.1839 C   0  0  0  0  0  0  0  0  0  6
    2.3165    0.2844   -0.0998 C   0  0  0  0  0  0  0  0  0  7
    3.7723   -3.2956   -0.0173 C   0  0  0  0  0  0  0  0  0  8
    3.6577    2.5389    0.0261 C   0  0  0  0  0  0  0  0  0  9
    4.9720    3.2656    0.0068 C   0  0  0  0  0  0  0  0  0 10
    2.5335    3.2517    0.0487 C   0  0  0  0  0  0  0  0  0 11
    4.0469   -1.4690    1.1115 H   0  0  0  0  0  0  0  0  0 12
    5.7317   -1.4518   -0.7005 H   0  0  0  0  0  0  0  0  0 13
    4.4502   -1.5010   -1.9353 H   0  0  0  0  0  0  0  0  0 14
    4.0934    0.7083    1.0522 H   0  0  0  0  0  0  0  0  0 15
    5.6606    0.8162   -0.7234 H   0  0  0  0  0  0  0  0  0 16
    4.3687    0.7667   -1.9474 H   0  0  0  0  0  0  0  0  0 17
    1.9986   -1.5403   -1.1804 H   0  0  0  0  0  0  0  0  0 18
    1.6256   -1.6361    0.5577 H   0  0  0  0  0  0  0  0  0 19
    3.0866   -3.7265    0.7122 H   0  0  0  0  0  0  0  0  0 20
    4.7827   -3.6547    0.1783 H   0  0  0  0  0  0  0  0  0 21
    3.4689   -3.5941   -1.0208 H   0  0  0  0  0  0  0  0  0 22
    4.7931    4.3399   -0.0356 H   0  0  0  0  0  0  0  0  0 23
    5.5448    2.9583   -0.8682 H   0  0  0  0  0  0  0  0  0 24
    5.5331    3.0266    0.9102 H   0  0  0  0  0  0  0  0  0 25
    1.5693    2.7471    0.1111 H   0  0  0  0  0  0  0  0  0 26
    2.5772    4.3400    0.0049 H   0  0  0  0  0  0  0  0  0 27
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAoBSAAAAAAAgAAAAAAEAAAgAABIAAQAAAAAAgAAAAAEIiMCOAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropenyl-5-methyl-cyclohexanone

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(1-methylethenyl)-1-cyclohexanone

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-prop-1-en-2-ylcyclohexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-prop-1-en-2-yl-cyclohexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropenyl-5-methyl-cyclohexanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RMIANEGNSBUGDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(=O)C1)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C(=O)C1)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  8  3
4  9  3

$$$$
