57724007
  -OEChem-04242416002D

 67 66  0     1  0  0  0  0  0999 V2000
    8.9282   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2583   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.5600    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
    4.5981   -1.0600    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
    8.0622   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0588   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 25  1  0  0  0  0
  2 67  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 42  1  0  0  0  0
 13 20  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 23  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57724007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-11-(1-methylnonoxy)dodec-8-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-decan-2-yloxy-8-dodecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-11-decan-2-yloxydodec-8-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-11-decan-2-yloxydodec-8-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-11-decan-2-yloxydodec-8-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-11-(1-methylnonoxy)dodec-8-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O3/c1-4-5-6-7-11-14-17-20(2)25-21(3)18-15-12-9-8-10-13-16-19-22(23)24/h12,15,20-21H,4-11,13-14,16-19H2,1-3H3,(H,23,24)/b15-12-

> <PUBCHEM_IUPAC_INCHIKEY>
VCAUAGCDUAMCGA-QINSGFPZSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
354.31339520

> <PUBCHEM_MOLECULAR_FORMULA>
C22H42O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(C)OC(C)CC=CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(C)OC(C)C/C=C\CCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.31339520

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
7  12  3

$$$$