6549
  DSViewer          3D                             0

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0965   -1.0240   -0.8179 O   0  0  0  0  0  0  0  0  0  1
    2.3943   -0.1293    0.2539 C   0  0  3  0  0  0  0  0  0  2
    3.7766    0.5258    0.0380 C   0  0  0  0  0  0  0  0  0  3
    4.8760   -0.5491   -0.0326 C   0  0  0  0  0  0  0  0  0  4
    2.3838   -0.9388    1.5651 C   0  0  0  0  0  0  0  0  0  5
    1.3178    0.9231    0.3196 C   0  0  0  0  0  0  0  0  0  6
    6.2100    0.1326   -0.1669 C   0  0  0  0  0  0  0  0  0  7
    7.3420   -0.5685   -0.1936 C   0  0  0  0  0  0  0  0  0  8
    8.6563    0.1472   -0.3172 C   0  0  0  0  0  0  0  0  0  9
    7.3164   -2.0702   -0.0938 C   0  0  0  0  0  0  0  0  0 10
    1.6094    2.2063    0.1109 C   0  0  0  0  0  0  0  0  0 11
    3.7649    1.0889   -0.8952 H   0  0  0  0  0  0  0  0  0 12
    3.9873    1.2006    0.8675 H   0  0  0  0  0  0  0  0  0 13
    4.8610   -1.1491    0.8773 H   0  0  0  0  0  0  0  0  0 14
    4.7047   -1.1925   -0.8956 H   0  0  0  0  0  0  0  0  0 15
    2.6089   -0.2783    2.4023 H   0  0  0  0  0  0  0  0  0 16
    3.1352   -1.7267    1.5123 H   0  0  0  0  0  0  0  0  0 17
    1.3997   -1.3849    1.7094 H   0  0  0  0  0  0  0  0  0 18
    0.2908    0.6318    0.5399 H   0  0  0  0  0  0  0  0  0 19
    6.2510    1.2191   -0.2437 H   0  0  0  0  0  0  0  0  0 20
    1.2089   -1.4357   -0.6627 H   0  0  0  0  0  0  0  0  0 21
    8.3354   -2.4549   -0.1339 H   0  0  0  0  0  0  0  0  0 22
    6.7409   -2.4802   -0.9237 H   0  0  0  0  0  0  0  0  0 23
    6.8544   -2.3644    0.8486 H   0  0  0  0  0  0  0  0  0 24
    9.4677   -0.5806   -0.3227 H   0  0  0  0  0  0  0  0  0 25
    8.7825    0.8248    0.5272 H   0  0  0  0  0  0  0  0  0 26
    8.6741    0.7174   -1.2460 H   0  0  0  0  0  0  0  0  0 27
    2.6346    2.5033   -0.1098 H   0  0  0  0  0  0  0  0  0 28
    0.8227    2.9591    0.1609 H   0  0  0  0  0  0  0  0  0 29
  1  2  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  7  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 11  2  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6549

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAQAAEgAAIEAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethylocta-1,6-dien-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-3-octa-1,6-dienol

> <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethylocta-1,6-dien-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CDOSHBSSFJOMGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
154.136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.249

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2  1  3

$$$$
