18827
  DSViewer          3D                             0

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.0840    1.3414    0.5422 O   0  0  0  0  0  0  0  0  0  1
    4.7159    0.6202   -0.2201 C   0  0  0  0  0  0  0  0  0  2
    6.0155    1.2550    0.3038 C   0  0  0  0  0  0  0  0  0  3
    3.5113    1.3073    0.4469 C   0  0  0  0  0  0  0  0  0  4
    7.2247    0.5785   -0.3652 C   0  0  0  0  0  0  0  0  0  5
    2.2023    0.6812   -0.0657 C   0  0  3  0  0  0  0  0  0  6
    8.5239    1.2140    0.1630 C   0  0  0  0  0  0  0  0  0  7
    2.1653   -0.7903    0.2714 C   0  0  0  0  0  0  0  0  0  8
    1.1511   -1.5532   -0.1230 C   0  0  0  0  0  0  0  0  0  9
    4.6569    0.7500   -1.3007 H   0  0  0  0  0  0  0  0  0 10
    4.7075   -0.4431    0.0196 H   0  0  0  0  0  0  0  0  0 11
    6.0197    2.3195    0.0694 H   0  0  0  0  0  0  0  0  0 12
    6.0757    1.1200    1.3837 H   0  0  0  0  0  0  0  0  0 13
    3.5745    1.1788    1.5275 H   0  0  0  0  0  0  0  0  0 14
    3.5222    2.3703    0.2057 H   0  0  0  0  0  0  0  0  0 15
    7.2202   -0.4864   -0.1323 H   0  0  0  0  0  0  0  0  0 16
    7.1662    0.7151   -1.4450 H   0  0  0  0  0  0  0  0  0 17
    2.1216    0.8067   -1.1555 H   0  0  0  0  0  0  0  0  0 18
    9.3815    0.7356   -0.3101 H   0  0  0  0  0  0  0  0  0 19
    8.5827    1.0779    1.2429 H   0  0  0  0  0  0  0  0  0 20
    8.5287    2.2789   -0.0693 H   0  0  0  0  0  0  0  0  0 21
    2.9802   -1.2320    0.8449 H   0  0  0  0  0  0  0  0  0 22
    0.2381    0.9574    0.2045 H   0  0  0  0  0  0  0  0  0 23
    0.3329   -1.1181   -0.6968 H   0  0  0  0  0  0  0  0  0 24
    1.1374   -2.6139    0.1275 H   0  0  0  0  0  0  0  0  0 25
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
69

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgAFAIAAQAAQAAEgAAAEAGAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oct-1-en-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-octen-3-ol

> <PUBCHEM_IUPAC_NAME>
oct-1-en-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oct-1-en-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oct-1-en-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VSMOENVRRABVKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
128.12

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
128.212

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C=C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
6  1  3

$$$$
