NMPC 023-(2E,6E)-Methyl-3,7,11-trimethyl-10-oxododecadienoate (101167294)
  -OEChem-10062318512D

 83 82  0     0  0  0  0  0  0999 V2000
   13.2583    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7005   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9405   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4764   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9606   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3406    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1646   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4046   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101167294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAAAAEgABAIAIQACEAAAgAAIIQMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E,6E)-3,7,12-trimethyltrideca-2,6,11-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid [(2E,6E)-3,7,12-trimethyltrideca-2,6,11-trienyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>E</I>,6<I>E</I>)-3,7,12-trimethyltrideca-2,6,11-trienyl] (2<I>E</I>,6<I>E</I>)-3,7,11-trimethyldodeca-2,6,10-trienoate

> <PUBCHEM_IUPAC_NAME>
[(2E,6E)-3,7,12-trimethyltrideca-2,6,11-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E,6E)-3,7,12-trimethyltrideca-2,6,11-trienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid [(2E,6E)-3,7,12-trimethyltrideca-2,6,11-trienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O2/c1-25(2)14-9-10-16-27(5)18-12-20-29(7)22-23-33-31(32)24-30(8)21-13-19-28(6)17-11-15-26(3)4/h14-15,18-19,22,24H,9-13,16-17,20-21,23H2,1-8H3/b27-18+,28-19+,29-22+,30-24+

> <PUBCHEM_IUPAC_INCHIKEY>
FUPHRJIGDUMNIQ-HVOWXOBLSA-N

> <PUBCHEM_XLOGP3_AA>
11

> <PUBCHEM_EXACT_MASS>
454.381080833

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
454.7

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.381080833

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

$$$$
