5367785
  DSViewer          3D                             0

 41 40  0  0  0  0  0  0  0  0999 V2000
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    3.2920    1.5419   -0.0002 O   0  0  0  0  0  0  0  0  0  2
    9.3104   -0.4565    0.0003 C   0  0  0  0  0  0  0  0  0  3
   10.5424    0.4726    0.0002 C   0  0  0  0  0  0  0  0  0  4
    8.0338    0.3500    0.0001 C   0  0  0  0  0  0  0  0  0  5
   11.7966   -0.3576    0.0005 C   0  0  0  0  0  0  0  0  0  6
    6.8594   -0.2821    0.0002 C   0  0  0  0  0  0  0  0  0  7
    8.0831    1.8587   -0.0002 C   0  0  0  0  0  0  0  0  0  8
   12.9979    0.2213    0.0004 C   0  0  0  0  0  0  0  0  0  9
    5.5708    0.4935   -0.0001 C   0  0  0  0  0  0  0  0  0 10
   14.2344   -0.6300    0.0007 C   0  0  0  0  0  0  0  0  0 11
   13.1240    1.7214    0.0001 C   0  0  0  0  0  0  0  0  0 12
    3.2718    0.3056   -0.0001 C   0  0  0  0  0  0  0  0  0 13
    1.9926   -0.4009   -0.0000 C   0  0  0  0  0  0  0  0  0 14
    1.9698   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0 15
    0.8548    0.2946   -0.0001 C   0  0  0  0  0  0  0  0  0 16
   -0.4766   -0.4064   -0.0000 C   0  0  0  0  0  0  0  0  0 17
    9.3365   -1.0852   -0.8897 H   0  0  0  0  0  0  0  0  0 18
    9.3364   -1.0849    0.8906 H   0  0  0  0  0  0  0  0  0 19
   10.5231    1.1012   -0.8901 H   0  0  0  0  0  0  0  0  0 20
   10.5230    1.1016    0.8902 H   0  0  0  0  0  0  0  0  0 21
   11.7227   -1.4451    0.0007 H   0  0  0  0  0  0  0  0  0 22
    6.8333   -1.3718    0.0004 H   0  0  0  0  0  0  0  0  0 23
    7.0681    2.2559   -0.0003 H   0  0  0  0  0  0  0  0  0 24
    8.6085    2.2054   -0.8901 H   0  0  0  0  0  0  0  0  0 25
    8.6084    2.2058    0.8897 H   0  0  0  0  0  0  0  0  0 26
    5.5254    1.1208   -0.8903 H   0  0  0  0  0  0  0  0  0 27
    5.5252    1.1211    0.8900 H   0  0  0  0  0  0  0  0  0 28
   15.1167    0.0100    0.0006 H   0  0  0  0  0  0  0  0  0 29
   14.2428   -1.2596   -0.8890 H   0  0  0  0  0  0  0  0  0 30
   14.2427   -1.2592    0.8907 H   0  0  0  0  0  0  0  0  0 31
   14.1783    1.9978    0.0001 H   0  0  0  0  0  0  0  0  0 32
   12.6426    2.1272    0.8898 H   0  0  0  0  0  0  0  0  0 33
   12.6427    2.1268   -0.8899 H   0  0  0  0  0  0  0  0  0 34
    0.9369   -2.2539    0.0001 H   0  0  0  0  0  0  0  0  0 35
    2.4779   -2.2773    0.8899 H   0  0  0  0  0  0  0  0  0 36
    2.4779   -2.2774   -0.8898 H   0  0  0  0  0  0  0  0  0 37
    0.8897    1.3840   -0.0001 H   0  0  0  0  0  0  0  0  0 38
   -1.2772    0.3332   -0.0001 H   0  0  0  0  0  0  0  0  0 39
   -0.5592   -1.0304    0.8899 H   0  0  0  0  0  0  0  0  0 40
   -0.5592   -1.0305   -0.8899 H   0  0  0  0  0  0  0  0  0 41
  1 10  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  6  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  2  0  0  0
  6 22  1  0  0  0
  7 10  1  0  0  0
  7 23  1  0  0  0
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  9 12  1  0  0  0
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 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
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 14 16  2  0  0  0
 15 35  1  0  0  0
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 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAEAAEgABAIAIQACEAAAgAAIIYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-2-butenoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methylbut-2-enoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+

> <PUBCHEM_IUPAC_INCHIKEY>
OGHBUHJLMHQMHS-KRDNBFTESA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
236.178

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.35

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.178

> <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>
2

> <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

$$$$
