6429033
  DSViewer          3D                             0

 42 42  0  0  0  0  0  0  0  0999 V2000
    5.0116   -0.1996    0.4559 O   0  0  0  0  0  0  0  0  0  1
    3.1640   -1.7264    0.3297 C   0  0  0  0  0  0  0  0  0  2
    3.5770   -0.1442    0.3308 C   0  0  3  0  0  0  0  0  0  3
    1.6315   -1.9084    0.2545 C   0  0  0  0  0  0  0  0  0  4
    3.8114   -2.5617   -0.8401 C   0  0  0  0  0  0  0  0  0  5
    1.2247   -3.3966    0.4319 C   0  0  0  0  0  0  0  0  0  6
    3.5262   -4.0675   -0.7066 C   0  0  0  0  0  0  0  0  0  7
    3.2503    1.2390   -0.2868 C   0  0  0  0  0  0  0  0  0  8
    2.1045   -4.3803   -0.3183 C   0  0  0  0  0  0  0  0  0  9
    3.1433   -0.2437   -1.1663 C   0  0  0  0  0  0  0  0  0 10
    3.8396    2.3639    0.5960 C   0  0  0  0  0  0  0  0  0 11
    1.6972   -5.6585   -0.4068 C   0  0  0  0  0  0  0  0  0 12
    3.7447    3.6719   -0.1306 C   0  0  0  0  0  0  0  0  0 13
    4.7391    4.5592   -0.0263 C   0  0  0  0  0  0  0  0  0 14
    4.6563    5.8641   -0.7603 C   0  0  0  0  0  0  0  0  0 15
    5.9586    4.2415    0.7995 C   0  0  0  0  0  0  0  0  0 16
    3.5315   -2.1438    1.2767 H   0  0  0  0  0  0  0  0  0 17
    3.4051   -2.2105   -1.7886 H   0  0  0  0  0  0  0  0  0 18
    4.8902   -2.4065   -0.8266 H   0  0  0  0  0  0  0  0  0 19
    1.1659   -1.3178    1.0435 H   0  0  0  0  0  0  0  0  0 20
    1.2809   -1.5590   -0.7166 H   0  0  0  0  0  0  0  0  0 21
    3.7343   -4.5438   -1.6647 H   0  0  0  0  0  0  0  0  0 22
    4.1894   -4.4775    0.0552 H   0  0  0  0  0  0  0  0  0 23
    1.2714   -3.6386    1.4937 H   0  0  0  0  0  0  0  0  0 24
    0.2011   -3.5149    0.0764 H   0  0  0  0  0  0  0  0  0 25
    3.6828    1.2997   -1.2854 H   0  0  0  0  0  0  0  0  0 26
    2.1688    1.3594   -0.3508 H   0  0  0  0  0  0  0  0  0 27
    2.0564   -0.1995   -1.2339 H   0  0  0  0  0  0  0  0  0 28
    3.4949   -1.1867   -1.5850 H   0  0  0  0  0  0  0  0  0 29
    3.5757    0.5856   -1.7263 H   0  0  0  0  0  0  0  0  0 30
    3.2786    2.4251    1.5286 H   0  0  0  0  0  0  0  0  0 31
    4.8848    2.1446    0.8138 H   0  0  0  0  0  0  0  0  0 32
    5.4471    0.4046   -0.1943 H   0  0  0  0  0  0  0  0  0 33
    0.7576   -5.9642    0.0534 H   0  0  0  0  0  0  0  0  0 34
    2.3065   -6.3891   -0.9388 H   0  0  0  0  0  0  0  0  0 35
    2.8700    3.8980   -0.7404 H   0  0  0  0  0  0  0  0  0 36
    6.6521    5.0815    0.7624 H   0  0  0  0  0  0  0  0  0 37
    6.4456    3.3512    0.4014 H   0  0  0  0  0  0  0  0  0 38
    5.6616    4.0614    1.8327 H   0  0  0  0  0  0  0  0  0 39
    5.5504    6.4534   -0.5567 H   0  0  0  0  0  0  0  0  0 40
    3.7759    6.4138   -0.4271 H   0  0  0  0  0  0  0  0  0 41
    4.5824    5.6751   -1.8312 H   0  0  0  0  0  0  0  0  0 42
  1  3  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 17  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  9  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 11  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 12  2  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 13  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2-(4-methylenecyclohexyl)hept-5-en-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-(4-methylenecyclohexyl)-5-hepten-2-ol

> <PUBCHEM_IUPAC_NAME>
6-methyl-2-(4-methylidenecyclohexyl)hept-5-en-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2-(4-methylidenecyclohexyl)hept-5-en-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-(4-methylenecyclohexyl)hept-5-en-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6,14,16H,3,5,7-11H2,1-2,4H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOJGKVRVMQAERF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C1CCC(=C)CC1)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C1CCC(=C)CC1)O)C

> <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>
1

> <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  1  3

$$$$