5352162
 OpenBabel05082101102D

 40 39  0  0  0  0  0  0  0  0999 V2000
    7.1962    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 O   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
    4.5981    1.4400    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    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   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
    8.9282    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    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
   10.6603    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9651    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
    2.8660   -3.1800    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
    2.3100   -0.5231    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
    1.6900   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352162

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgABBIAIQACEAAEgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid [(2Z)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>Z</I>)-3,7-dimethylocta-2,6-dienyl] butanoate

>  <PUBCHEM_IUPAC_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid [(2Z)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-

>  <PUBCHEM_IUPAC_INCHIKEY>
ZSBOMYJPSRFZAL-RAXLEYEMSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
224.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OCC=C(C)CCC=C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC/C=C(/C)\CCC=C(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

$$$$
