23623778
  -OEChem-05052418362D

 28 27  0     1  0  0  0  0  0999 V2000
    7.1962   -0.3170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    0.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8539    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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  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 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  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
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23623778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2-methyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2-methylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2-methylhexanoate

> <PUBCHEM_IUPAC_NAME>
2-ethyl-2-methylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2-methyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2-methyl-hexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LYIMSMCQBKXQDK-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
157.122854781

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
157.23

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C)(CC)C(=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>
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

$$$$