94060
 OpenBabel05082101102D

 29 28  0  0  1  0  0  0  0  0999 V2000
    4.5981   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94060

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
152

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropenyl-5-methyl-hex-4-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(1-methylethenyl)-4-hexen-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-prop-1-en-2-yl-hex-4-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropenyl-5-methyl-hex-4-en-1-ol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
CZVXBFUKBZRMKR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <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  3  3

$$$$
