NMPC 697-Butyl 9,12,15-octadecatrienoate (5743460)
 OpenBabel01112403303D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.0383    0.1440   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -1.3300   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    0.7588    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.6856    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.8639    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -1.3862   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.2551    2.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    0.8391    3.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -0.6700   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    2.3025    4.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -0.6729   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    0.1216   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    0.7782    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    2.8168    4.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.0791    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    4.2454    4.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.3812    2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5719    4.2884    4.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3470    4.8136    5.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470    4.7736    5.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3604    4.0658    7.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1167    4.6485    8.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6020    3.9488    9.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0909    4.6374   10.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    1.2427    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    1.3440    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.2824    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -0.7018    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.9201    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    0.3793    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.5208   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -2.3935    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.3948    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -0.8290    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.2865    4.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    0.6884    4.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.3546   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.1997   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    2.9582    3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -0.9043   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.6919   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    0.8454    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    1.8037    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    2.1695    5.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    0.6178    3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.1627    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    4.7420    5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    4.7892    4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006   -1.4874    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.7937    3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -1.9888    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295    3.8214    4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849    5.2779    6.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2243    5.8014    5.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2219    4.2531    4.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    3.0201    7.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4035    5.6924    7.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6977    3.9535    9.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2844    2.8995    9.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4306    5.6777   10.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4601    4.1210   11.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961    4.6350   10.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  2  0  0  0  0
 10 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  2  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5743460

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl (9E,12E,15E)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(9E,12E,15E)-octadeca-9,12,15-trienoic acid butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butyl (9<I>E</I>,12<I>E</I>,15<I>E</I>)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_NAME>
butyl (9E,12E,15E)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl (9E,12E,15E)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12E,15E)-octadeca-9,12,15-trienoic acid butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h5,7,9-10,12-13H,3-4,6,8,11,14-21H2,1-2H3/b7-5+,10-9+,13-12+

>  <PUBCHEM_IUPAC_INCHIKEY>
QQNROWCMALTXCD-VSUQNLBLSA-N

>  <PUBCHEM_XLOGP3_AA>
7.5

>  <PUBCHEM_EXACT_MASS>
334.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
334.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)CCCCCCCC=CCC=CCC=CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.287180451

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <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

$$$$
