6435040
 OpenBabel05082101102D

 43 42  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    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   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435040

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAEgABAIAIQACEAAEgAAIIQIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isopentyl (2E)-3,7-dimethylocta-2,6-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid 3-methylbutyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylbutyl (2<I>E</I>)-3,7-dimethylocta-2,6-dienoate

>  <PUBCHEM_IUPAC_NAME>
3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid isoamyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
UYYJNVGFCCTXSK-SDNWHVSQSA-N

>  <PUBCHEM_XLOGP3_AA>
5.1

>  <PUBCHEM_EXACT_MASS>
238.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOC(=O)C=C(C)CCC=C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOC(=O)/C=C(\C)/CCC=C(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
