17121
  DSViewer          3D                             0

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.3089    1.0774    0.2857 O   0  0  0  0  0  0  0  0  0  1
    9.5351   -0.7152   -0.4899 O   0  0  0  0  0  0  0  0  0  2
    4.6210    0.4323   -0.1839 C   0  0  0  0  0  0  0  0  0  3
    5.9111    1.1942    0.1763 C   0  0  0  0  0  0  0  0  0  4
    3.3938    1.3130    0.0929 C   0  0  0  0  0  0  0  0  0  5
    7.1459    0.2935   -0.0640 C   0  0  3  0  0  0  0  0  0  6
    2.1213    0.5194   -0.2544 C   0  0  0  0  0  0  0  0  0  7
    0.8800    1.3813    0.0343 C   0  0  0  0  0  0  0  0  0  8
    7.0366   -0.9273    0.8345 C   0  0  0  0  0  0  0  0  0  9
    9.5212    0.4102    0.0267 C   0  0  0  0  0  0  0  0  0 10
    6.9484   -2.1523    0.3135 C   0  0  0  0  0  0  0  0  0 11
   10.8201    1.0857    0.3510 C   0  0  0  0  0  0  0  0  0 12
    4.6427    0.1662   -1.2407 H   0  0  0  0  0  0  0  0  0 13
    4.5575   -0.4741    0.4183 H   0  0  0  0  0  0  0  0  0 14
    5.9888    2.0857   -0.4460 H   0  0  0  0  0  0  0  0  0 15
    5.8764    1.4854    1.2262 H   0  0  0  0  0  0  0  0  0 16
    3.3744    1.5924    1.1463 H   0  0  0  0  0  0  0  0  0 17
    3.4430    2.2122   -0.5211 H   0  0  0  0  0  0  0  0  0 18
    7.1889   -0.0056   -1.1209 H   0  0  0  0  0  0  0  0  0 19
    2.1385    0.2510   -1.3107 H   0  0  0  0  0  0  0  0  0 20
    2.0825   -0.3864    0.3506 H   0  0  0  0  0  0  0  0  0 21
   -0.0197    0.8177   -0.2123 H   0  0  0  0  0  0  0  0  0 22
    0.9175    2.2875   -0.5703 H   0  0  0  0  0  0  0  0  0 23
    0.8615    1.6503    1.0905 H   0  0  0  0  0  0  0  0  0 24
    7.0303   -0.8005    1.9171 H   0  0  0  0  0  0  0  0  0 25
    6.9542   -2.2862   -0.7682 H   0  0  0  0  0  0  0  0  0 26
    6.8705   -3.0193    0.9695 H   0  0  0  0  0  0  0  0  0 27
   11.6481    0.4280    0.0867 H   0  0  0  0  0  0  0  0  0 28
   10.8588    1.3069    1.4176 H   0  0  0  0  0  0  0  0  0 29
   10.8989    2.0137   -0.2153 H   0  0  0  0  0  0  0  0  0 30
  1  6  1  0  0  0
  1 10  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  9  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 11  2  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
141

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAIAAAAAAgABAIAIQACAAAEgAAAIAGAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-vinylhexyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid oct-1-en-3-yl ester

> <PUBCHEM_IUPAC_NAME>
oct-1-en-3-yl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oct-1-en-3-yl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 1-amylallyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DOJDQRFOTHOBEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
170.131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C=C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  9  3

$$$$
