547972
  DSViewer          3D                             0

 42 42  0  0  0  0  0  0  0  0999 V2000
    4.9472   -2.6583   -1.3398 O   0  0  0  0  0  0  0  0  0  1
    5.1092    1.9773    0.2051 C   0  0  3  0  0  0  0  0  0  2
    4.6543   -0.9931    0.5143 C   0  0  3  0  0  0  0  0  0  3
    3.6561    1.3213    0.3419 C   0  0  3  0  0  0  0  0  0  4
    3.6352   -0.1184   -0.2548 C   0  0  0  0  0  0  0  0  0  5
    6.1069    1.0284    0.9145 C   0  0  0  0  0  0  0  0  0  6
    6.0731   -0.4009    0.3395 C   0  0  0  0  0  0  0  0  0  7
    4.5971   -2.4868    0.0437 C   0  0  0  0  0  0  0  0  0  8
    5.2477    3.3544    0.9183 C   0  0  0  0  0  0  0  0  0  9
    2.4520    2.0953   -0.2938 C   0  0  0  0  0  0  0  0  0 10
    5.4897    2.1043   -1.2595 C   0  0  0  0  0  0  0  0  0 11
    5.5678   -3.3189    0.9038 C   0  0  0  0  0  0  0  0  0 12
    3.1636   -3.0101    0.2590 C   0  0  0  0  0  0  0  0  0 13
    1.1528    1.3547   -0.4557 C   0  0  0  0  0  0  0  0  0 14
    2.4597    3.3913   -0.5924 C   0  0  0  0  0  0  0  0  0 15
    5.9677    3.2560   -1.7350 C   0  0  0  0  0  0  0  0  0 16
    4.3853   -0.9701    1.5756 H   0  0  0  0  0  0  0  0  0 17
    3.4296    1.2088    1.4084 H   0  0  0  0  0  0  0  0  0 18
    3.9072   -0.0814   -1.3097 H   0  0  0  0  0  0  0  0  0 19
    2.6367   -0.5431   -0.1512 H   0  0  0  0  0  0  0  0  0 20
    7.1139    1.4287    0.7965 H   0  0  0  0  0  0  0  0  0 21
    5.8545    0.9848    1.9740 H   0  0  0  0  0  0  0  0  0 22
    6.7943   -1.0229    0.8697 H   0  0  0  0  0  0  0  0  0 23
    6.3269   -0.3723   -0.7202 H   0  0  0  0  0  0  0  0  0 24
    6.2598    3.7351    0.7809 H   0  0  0  0  0  0  0  0  0 25
    5.0466    3.2346    1.9829 H   0  0  0  0  0  0  0  0  0 26
    4.5340    4.0588    0.4911 H   0  0  0  0  0  0  0  0  0 27
    5.3717    1.2500   -1.9262 H   0  0  0  0  0  0  0  0  0 28
    2.8843   -2.8862    1.3052 H   0  0  0  0  0  0  0  0  0 29
    5.3148   -3.1991    1.9572 H   0  0  0  0  0  0  0  0  0 30
    6.5887   -2.9766    0.7347 H   0  0  0  0  0  0  0  0  0 31
    5.4874   -4.3706    0.6288 H   0  0  0  0  0  0  0  0  0 32
    3.1183   -4.0665   -0.0059 H   0  0  0  0  0  0  0  0  0 33
    2.4729   -2.4483   -0.3699 H   0  0  0  0  0  0  0  0  0 34
    5.8890   -2.3994   -1.4919 H   0  0  0  0  0  0  0  0  0 35
    0.4120    2.0140   -0.9078 H   0  0  0  0  0  0  0  0  0 36
    0.7976    1.0254    0.5208 H   0  0  0  0  0  0  0  0  0 37
    1.3061    0.4871   -1.0976 H   0  0  0  0  0  0  0  0  0 38
    3.3486    3.9906   -0.3955 H   0  0  0  0  0  0  0  0  0 39
    1.5772    3.8540   -1.0341 H   0  0  0  0  0  0  0  0  0 40
    6.0870    4.1122   -1.0710 H   0  0  0  0  0  0  0  0  0 41
    6.2390    3.3405   -2.7873 H   0  0  0  0  0  0  0  0  0 42
  1  8  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  9  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 14  1  0  0  0
 10 15  2  0  0  0
 11 16  2  0  0  0
 11 28  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 29  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
547972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAQAAEgAAAAAGAwPAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-isopropenyl-4-methyl-4-vinyl-cyclohexyl)propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-ethenyl-4-methyl-3-(1-methylethenyl)cyclohexyl]-2-propanol

> <PUBCHEM_IUPAC_NAME>
2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethenyl-4-methyl-3-prop-1-en-2-yl-cyclohexyl)propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-isopropenyl-4-methyl-4-vinyl-cyclohexyl)propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
GFJIQNADMLPFOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2  9  3
3  8  3
4  10  3

$$$$
