8294
  -OEChem-11232503042D

 34 33  0     1  0  0  0  0  0999 V2000
    7.1962    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  3  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
    6.8301   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8660    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
    8.0622   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3660    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
    8.9282    0.1340    0.0000 C   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
    6.2932   -1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.9030    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
    9.2382   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIAiDSCAAAAAAgAAAICAAAAAgABAIAIQACAAAEgAAIIAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3,7-dimethylocta-1,6-dien-3-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylocta-1,6-dien-3-yl acetate

> <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
UWKAYLJWKGQEPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
196.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.29

> <PUBCHEM_SMILES>
CC(=CCCC(C)(C=C)OC(=O)C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=CCCC(C)(C=C)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
3  6  3

$$$$
