23271677
  -OEChem-04232421252D

 44 43  0     1  0  0  0  0  0999 V2000
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 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 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23271677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-tert-butyl-3,5,5-trimethyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-3,5,5-trimethylhexanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-<I>tert</I>-butyl-3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-tert-butyl-3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-tert-butyl-3,5,5-trimethyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-3,5,5-trimethyl-hexanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-10(9-13(2,3)4)11(12(15)16-8)14(5,6)7/h10-11H,9H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
POOSKACWPTXXFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
228.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.37

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(C)(C)C)C(C(=O)OC)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <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>
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  8  3
4  12  3

$$$$