5282718
  DSViewer          3D                             0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.4348   -0.4086    0.0001 O   0  0  0  0  0  0  0  0  0  1
    1.8472   -2.1927   -0.0007 O   0  0  0  0  0  0  0  0  0  2
    4.1889   -0.9374    0.0001 C   0  0  0  0  0  0  0  0  0  3
    5.4266   -0.0249    0.0005 C   0  0  0  0  0  0  0  0  0  4
    2.9162   -0.0734    0.0002 C   0  0  0  0  0  0  0  0  0  5
    6.6705   -0.8703    0.0004 C   0  0  0  0  0  0  0  0  0  6
    7.8783   -0.3055    0.0006 C   0  0  0  0  0  0  0  0  0  7
    8.0274    1.1919    0.0008 C   0  0  0  0  0  0  0  0  0  8
    1.7091   -0.9644   -0.0002 C   0  0  0  0  0  0  0  0  0  9
    9.5228    1.5585    0.0009 C   0  0  0  0  0  0  0  0  0 10
    4.2012   -1.5661   -0.8903 H   0  0  0  0  0  0  0  0  0 11
    4.2010   -1.5667    0.8900 H   0  0  0  0  0  0  0  0  0 12
    5.4146    0.6043   -0.8895 H   0  0  0  0  0  0  0  0  0 13
    5.4144    0.6038    0.8908 H   0  0  0  0  0  0  0  0  0 14
    2.9037    0.5553    0.8906 H   0  0  0  0  0  0  0  0  0 15
    2.9039    0.5559   -0.8897 H   0  0  0  0  0  0  0  0  0 16
    6.5836   -1.9569    0.0002 H   0  0  0  0  0  0  0  0  0 17
    8.7677   -0.9356    0.0005 H   0  0  0  0  0  0  0  0  0 18
    7.5524    1.6044   -0.8893 H   0  0  0  0  0  0  0  0  0 19
    7.5523    1.6041    0.8910 H   0  0  0  0  0  0  0  0  0 20
    9.6315    2.6431    0.0011 H   0  0  0  0  0  0  0  0  0 21
    9.9985    1.1464   -0.8890 H   0  0  0  0  0  0  0  0  0 22
    9.9985    1.1461    0.8907 H   0  0  0  0  0  0  0  0  0 23
   -0.2398   -1.1324   -0.0003 H   0  0  0  0  0  0  0  0  0 24
  1  9  1  0  0  0
  1 24  1  0  0  0
  2  9  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8 10  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-oct-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-5-octenoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-oct-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-oct-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-oct-5-enoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
RRGOKSYVAZDNKR-ARJAWSKDSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
142.099

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
142.196

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.099

> <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

$$$$
