5280678
  DSViewer          3D                             0

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3186   -0.7802    0.8038 O   0  0  0  0  0  0  0  0  0  1
   10.0514   -0.6789    0.0645 O   0  0  0  0  0  0  0  0  0  2
    2.7150   -0.0762   -0.3724 C   0  0  3  0  0  0  0  0  0  3
    4.1081    0.5480   -0.1543 C   0  0  0  0  0  0  0  0  0  4
    5.1736   -0.5321    0.1291 C   0  0  0  0  0  0  0  0  0  5
    2.7737   -1.0282   -1.5823 C   0  0  0  0  0  0  0  0  0  6
    6.5098    0.1550    0.1476 C   0  0  0  0  0  0  0  0  0  7
    1.7415    1.0329   -0.6506 C   0  0  0  0  0  0  0  0  0  8
    7.6596   -0.5297    0.1948 C   0  0  0  0  0  0  0  0  0  9
    8.9540    0.2306    0.1603 C   0  0  0  0  0  0  0  0  0 10
    7.6611   -2.0320    0.2421 C   0  0  0  0  0  0  0  0  0 11
    1.2124    1.7262    0.3551 C   0  0  0  0  0  0  0  0  0 12
    4.3930    1.0999   -1.0500 H   0  0  0  0  0  0  0  0  0 13
    4.0614    1.2305    0.6942 H   0  0  0  0  0  0  0  0  0 14
    4.9818   -1.0013    1.0941 H   0  0  0  0  0  0  0  0  0 15
    5.1544   -1.2898   -0.6542 H   0  0  0  0  0  0  0  0  0 16
    3.0778   -0.4717   -2.4687 H   0  0  0  0  0  0  0  0  0 17
    1.7894   -1.4660   -1.7488 H   0  0  0  0  0  0  0  0  0 18
    3.4953   -1.8213   -1.3865 H   0  0  0  0  0  0  0  0  0 19
    6.5442    1.2441    0.1218 H   0  0  0  0  0  0  0  0  0 20
    1.4675    1.2708   -1.6784 H   0  0  0  0  0  0  0  0  0 21
    1.4182   -1.1726    0.6607 H   0  0  0  0  0  0  0  0  0 22
    9.0515    0.8191    1.0726 H   0  0  0  0  0  0  0  0  0 23
    8.9594    0.8951   -0.7037 H   0  0  0  0  0  0  0  0  0 24
    8.6886   -2.3940    0.2765 H   0  0  0  0  0  0  0  0  0 25
    7.1677   -2.4244   -0.6472 H   0  0  0  0  0  0  0  0  0 26
    7.1279   -2.3685    1.1313 H   0  0  0  0  0  0  0  0  0 27
    1.4855    1.4894    1.3835 H   0  0  0  0  0  0  0  0  0 28
    0.5060    2.5307    0.1503 H   0  0  0  0  0  0  0  0  0 29
   10.8967   -0.1652    0.0032 H   0  0  0  0  0  0  0  0  0 30
  1  3  1  0  0  0
  1 22  1  0  0  0
  2 10  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  9  2  0  0  0
  7 20  1  0  0  0
  8 12  2  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAFAIAAQAAUAAEgAAIEAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

> <PUBCHEM_IUPAC_NAME>
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+

> <PUBCHEM_IUPAC_INCHIKEY>
NSMIMJYEKVSYMT-RMKNXTFCSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
170.131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C=C)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CCC(C)(C=C)O)/CO

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$