6434275
 OpenBabel05082101102D

 31 30  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6434275

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAAAAQAAUAAEgAAIEAIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-isopropyl-5-methyl-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-methyl-2-propan-2-yl-2-hexen-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-methyl-2-propan-2-ylhex-2-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
(E)-5-methyl-2-propan-2-ylhex-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-methyl-2-propan-2-yl-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-isopropyl-5-methyl-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h6,8-9,11H,5,7H2,1-4H3/b10-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
VUGJPGPMYGKRPW-POHAHGRESA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
156.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.26

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C/C=C(/CO)\C(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
