71439019
  -OEChem-05062403242D

 31 30  0     1  0  0  0  0  0999 V2000
    7.1962   -0.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.4330    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
    5.9641   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    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  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.2990    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
    4.1996   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  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 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71439019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyIAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-propyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-propylhexanoate

> <PUBCHEM_IUPAC_NAME>
2-methyl-2-propylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-propyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-propyl-hexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-4-6-8-10(3,7-5-2)9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
CUUQJONZHFARFJ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
171.138504845

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
171.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)(CCC)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C)(CCC)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.138504845

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  7  3

$$$$