20838880
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    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
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20838880

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAABACIAChSgAIAAAAgAAAICABAAAgAAAAAAQQCAAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-hex-3-enoxy]acetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-hex-3-enoxy]acetaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-hex-3-enoxy]acetaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-[(Z)-hex-3-enoxy]acetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-hex-3-enoxy]ethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-hex-3-enoxy]acetaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O2/c1-2-3-4-5-7-10-8-6-9/h3-4,6H,2,5,7-8H2,1H3/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
WNAJHTHKGZCCGS-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
142.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCOCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CCOCC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
