20745
  DSViewer          3D                             0

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.1071    1.3157   -0.4867 O   0  0  0  0  0  0  0  0  0  1
    3.5270    1.2183   -0.3989 C   0  0  0  0  0  0  0  0  0  2
    2.2022    0.6000    0.0878 C   0  0  3  0  0  0  0  0  0  3
    4.7137    0.4455    0.2049 C   0  0  0  0  0  0  0  0  0  4
    6.0006    1.0617   -0.2650 C   0  0  0  0  0  0  0  0  0  5
    2.1264   -0.8783   -0.3431 C   0  0  0  0  0  0  0  0  0  6
    7.1695    0.4644   -0.0225 C   0  0  0  0  0  0  0  0  0  7
    8.4420    1.1009   -0.4988 C   0  0  0  0  0  0  0  0  0  8
    7.2186   -0.8451    0.7169 C   0  0  0  0  0  0  0  0  0  9
    3.5745    1.1628   -1.4864 H   0  0  0  0  0  0  0  0  0 10
    3.5767    2.2610   -0.0852 H   0  0  0  0  0  0  0  0  0 11
    2.1490    0.6650    1.1843 H   0  0  0  0  0  0  0  0  0 12
    4.6633    0.4936    1.2927 H   0  0  0  0  0  0  0  0  0 13
    4.6706   -0.5955   -0.1156 H   0  0  0  0  0  0  0  0  0 14
    5.9797    2.0058   -0.8094 H   0  0  0  0  0  0  0  0  0 15
    2.9605   -1.4277    0.0934 H   0  0  0  0  0  0  0  0  0 16
    2.1780   -0.9436   -1.4299 H   0  0  0  0  0  0  0  0  0 17
    1.1871   -1.3102    0.0022 H   0  0  0  0  0  0  0  0  0 18
    0.2557    0.9191   -0.1766 H   0  0  0  0  0  0  0  0  0 19
    9.2895    0.4778   -0.2135 H   0  0  0  0  0  0  0  0  0 20
    8.5476    2.0866   -0.0455 H   0  0  0  0  0  0  0  0  0 21
    8.4145    1.2015   -1.5838 H   0  0  0  0  0  0  0  0  0 22
    8.2547   -1.1689    0.8151 H   0  0  0  0  0  0  0  0  0 23
    6.6546   -1.5964    0.1640 H   0  0  0  0  0  0  0  0  0 24
    6.7821   -0.7201    1.7078 H   0  0  0  0  0  0  0  0  0 25
  1  3  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  2  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylhept-5-en-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-5-hepten-2-ol

> <PUBCHEM_IUPAC_NAME>
6-methylhept-5-en-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylhept-5-en-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methylhept-5-en-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OHEFFKYYKJVVOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
128.12

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
128.212

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  12  3

$$$$
