63402524
  -OEChem-04252408022D

 44 43  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
    3.7320   -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
    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
    3.9641    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
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.7990    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
    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
    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
    5.5467    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
    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
    1.6900   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.4890    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
    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 44  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  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 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 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63402524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-2-ethyl-5,5-dimethyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-2-ethyl-5,5-dimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-2-ethyl-5,5-dimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-butyl-2-ethyl-5,5-dimethylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-2-ethyl-5,5-dimethyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-2-ethyl-5,5-dimethyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-6-8-9-14(7-2,12(15)16)11-10-13(3,4)5/h6-11H2,1-5H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SPTDJTXKBXFPEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
228.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.37

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  8  3

$$$$