7959
 OpenBabel05082101102D

 26 25  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7959

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dimethylbutyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 4-methylpentan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylpentan-2-yl acetate

>  <PUBCHEM_IUPAC_NAME>
4-methylpentan-2-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylpentan-2-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 1,3-dimethylbutyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CPIVYSAVIPTCCX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
144.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
5  8  3

$$$$
