22712668
  -OEChem-04252407112D

 28 27  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  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  8  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22712668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGISBAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,5-trimethylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,3,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME>
3,3,5-trimethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,5-trimethylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,5-trimethylhexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2/c1-7(2)5-9(3,4)6-8(10)11/h7H,5-6H2,1-4H3,(H,10,11)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BWMXRNGZUDOSJR-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
157.122854781

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
157.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C)(C)CC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C)(C)CC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.122854781

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$