5365992
  DSViewer          3D                             0

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    5.5298    1.2284   -0.0004 O   0  0  0  0  0  0  0  0  0  2
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    3.0877    0.1181    0.0001 C   0  0  0  0  0  0  0  0  0  4
    0.5695    0.1766    0.0004 C   0  0  0  0  0  0  0  0  0  5
    4.3122   -0.8141    0.0003 C   0  0  0  0  0  0  0  0  0  6
   11.6316   -0.6560    0.0002 C   0  0  0  0  0  0  0  0  0  7
   12.8757    0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  8
   10.3589    0.1576   -0.0001 C   0  0  0  0  0  0  0  0  0  9
   -0.7050   -0.6883    0.0008 C   0  0  0  0  0  0  0  0  0 10
    5.5794   -0.0070   -0.0000 C   0  0  0  0  0  0  0  0  0 11
    9.1856   -0.4762    0.0001 C   0  0  0  0  0  0  0  0  0 12
    7.8845    0.2804   -0.0002 C   0  0  0  0  0  0  0  0  0 13
   14.1135   -0.6009    0.0003 C   0  0  0  0  0  0  0  0  0 14
   10.4117    1.6655   -0.0006 C   0  0  0  0  0  0  0  0  0 15
   15.3280   -0.0504    0.0004 C   0  0  0  0  0  0  0  0  0 16
   16.5439   -0.9313    0.0007 C   0  0  0  0  0  0  0  0  0 17
   15.4898    1.4457    0.0001 C   0  0  0  0  0  0  0  0  0 18
    1.7922   -1.3670   -0.8894 H   0  0  0  0  0  0  0  0  0 19
    1.7924   -1.3665    0.8909 H   0  0  0  0  0  0  0  0  0 20
    3.1070    0.7466   -0.8902 H   0  0  0  0  0  0  0  0  0 21
    3.1071    0.7471    0.8901 H   0  0  0  0  0  0  0  0  0 22
    0.5822    0.8059    0.8903 H   0  0  0  0  0  0  0  0  0 23
    0.5820    0.8053   -0.8899 H   0  0  0  0  0  0  0  0  0 24
    4.2860   -1.4423    0.8906 H   0  0  0  0  0  0  0  0  0 25
    4.2859   -1.4429   -0.8896 H   0  0  0  0  0  0  0  0  0 26
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M  END
> <PUBCHEM_COMPOUND_CID>
5365992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgABBIAIQACEAAEgAAIIAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ARVSCQUZFFSNKF-NTCAYCPXSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
252.209

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
252.392

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$