53411103
  -OEChem-05092422352D

 34 33  0     1  0  0  0  0  0999 V2000
    8.9282    0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  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
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53411103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyPCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,5-trimethyloctanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,5-trimethyloctanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,5-trimethyloctanoate

> <PUBCHEM_IUPAC_NAME>
3,5,5-trimethyloctanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,5-trimethyloctanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,5-trimethylcaprylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-5-6-11(3,4)8-9(2)7-10(12)13/h9H,5-8H2,1-4H3,(H,12,13)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KIKWJLXTFANEBA-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
185.154154908

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
185.28

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

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

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.154154908

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6  11  3

$$$$