63402909
  -OEChem-04192411272D

 41 40  0     1  0  0  0  0  0999 V2000
    7.1962   -0.4330    0.0000 O   0  0  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
    5.9641   -1.2990    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
    3.9641    0.4330    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
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1651    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
    2.8660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.1651    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
    6.4390   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -0.9005    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
    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
    2.8660   -0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    0.9005    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
    2.2460   -1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63402909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-2-ethyl-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-2-ethyl-5-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-2-ethyl-5-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-butyl-2-ethyl-5-methylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-2-ethyl-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-2-ethyl-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-5-7-9-13(6-2,12(14)15)10-8-11(3)4/h11H,5-10H2,1-4H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
KWLSHCDOGDQISU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
214.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)(CCC(C)C)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  6  3

$$$$