81573
 OpenBabel05082101102D

 50 49  0  0  1  0  0  0  0  0999 V2000
   10.6603    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  3  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81573

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
373

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIAiDSCAAAAAAgAAAICAEAAAgABAIAIQACAAAEgAAIIAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl) propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid 3,7,11-trimethyldodeca-1,6,10-trien-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7,11-trimethyldodeca-1,6,10-trien-3-yl propanoate

>  <PUBCHEM_IUPAC_NAME>
3,7,11-trimethyldodeca-1,6,10-trien-3-yl propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,11-trimethyldodeca-1,6,10-trien-3-yl propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid (1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NPSBIIPKEQTFPA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.6

>  <PUBCHEM_EXACT_MASS>
278.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
278.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC(C)(CCC=C(C)CCC=C(C)C)C=C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  6  3
7  8  1

$$$$
