24473
  DSViewer          3D                             0

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.3794   -1.9934   -0.1373 O   0  0  0  0  0  0  0  0  0  1
    3.6626    0.8477    0.0851 C   0  0  3  0  0  0  0  0  0  2
    4.6684    0.2855   -0.9592 C   0  0  0  0  0  0  0  0  0  3
    3.7545   -1.9077    0.0893 C   0  0  3  0  0  0  0  0  0  4
    4.6609   -1.2853   -1.0067 C   0  0  0  0  0  0  0  0  0  5
    2.2605    0.2314   -0.1366 C   0  0  0  0  0  0  0  0  0  6
    2.3849   -1.2800   -0.0495 C   0  0  0  0  0  0  0  0  0  7
    3.6429    2.3524    0.0144 C   0  0  0  0  0  0  0  0  0  8
    3.6896   -3.4409   -0.0318 C   0  0  0  0  0  0  0  0  0  9
    4.9335    3.1203    0.0317 C   0  0  0  0  0  0  0  0  0 10
    2.4846    3.0071   -0.0448 C   0  0  0  0  0  0  0  0  0 11
    4.0377    0.5617    1.0809 H   0  0  0  0  0  0  0  0  0 12
    4.4011    0.6675   -1.9445 H   0  0  0  0  0  0  0  0  0 13
    5.6711    0.6237   -0.6977 H   0  0  0  0  0  0  0  0  0 14
    4.1808   -1.6263    1.0662 H   0  0  0  0  0  0  0  0  0 15
    4.2972   -1.6038   -1.9836 H   0  0  0  0  0  0  0  0  0 16
    5.6800   -1.6443   -0.8630 H   0  0  0  0  0  0  0  0  0 17
    1.5749    0.5895    0.6314 H   0  0  0  0  0  0  0  0  0 18
    1.8850    0.5142   -1.1200 H   0  0  0  0  0  0  0  0  0 19
    3.0462   -3.8409    0.7518 H   0  0  0  0  0  0  0  0  0 20
    4.6916   -3.8569    0.0739 H   0  0  0  0  0  0  0  0  0 21
    3.2851   -3.7121   -1.0070 H   0  0  0  0  0  0  0  0  0 22
    4.7225    4.1880   -0.0265 H   0  0  0  0  0  0  0  0  0 23
    5.5445    2.8242   -0.8211 H   0  0  0  0  0  0  0  0  0 24
    5.4717    2.9067    0.9553 H   0  0  0  0  0  0  0  0  0 25
    1.5453    2.4541   -0.0423 H   0  0  0  0  0  0  0  0  0 26
    2.4760    4.0958   -0.0958 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 10  1  0  0  0
  8 11  2  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  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>
24473

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
AZOCECCLWFDTAP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1=O)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(CC1=O)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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  8  3
4  9  3

$$$$
