63402697
  -OEChem-05032416482D

 41 40  0     1  0  0  0  0  0999 V2000
    2.5369   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 41  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  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>
63402697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-diethyl-2-methyl-octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-diethyl-2-methyloctanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-diethyl-2-methyloctanoic acid

> <PUBCHEM_IUPAC_NAME>
2,4-diethyl-2-methyloctanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-diethyl-2-methyl-octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diethyl-2-methyl-caprylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
MZBRSTJMLPVVQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
214.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.34

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CC(C)(CC)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>
2

> <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
4  9  3

$$$$