20841446
 OpenBabel05082101102D

 44 44  0  0  1  0  0  0  0  0999 V2000
    5.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  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
M  END
>  <PUBCHEM_COMPOUND_CID>
20841446

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
361

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADhSggAICCAAABACIAiDSCAAAAAAgAAAICAAAAAgIBAIAIQACEAAAgAAIoAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-1-ethyl-3-(2,6,6-trimethylcyclohexen-1-yl)allyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E)-1-ethyl-3-(2,6,6-trimethylcyclohexen-1-yl)allyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2/c1-6-14(18-13(3)17)9-10-15-12(2)8-7-11-16(15,4)5/h9-10,14H,6-8,11H2,1-5H3/b10-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFLGHRQDYOPHNY-MDZDMXLPSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
250.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C=CC1=C(CCCC1(C)C)C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(/C=C/C1=C(CCCC1(C)C)C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
14  15  3

$$$$
