23271676
  -OEChem-04272400192D

 44 43  0     1  0  0  0  0  0999 V2000
    7.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  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
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 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>
23271676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <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-isopropyl-3,3,5,5-tetramethyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,3,5,5-tetramethyl-2-propan-2-ylhexanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3,3,5,5-tetramethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_NAME>
methyl 3,3,5,5-tetramethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3,3,5,5-tetramethyl-2-propan-2-yl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-3,3,5,5-tetramethyl-hexanoic acid methyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
QGQIVNCNWUEESW-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(C)C(C(=O)OC)C(C)(C)CC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)OC)C(C)(C)CC(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>
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>
5  7  3

$$$$