23297181
  -OEChem-05132408122D

 38 37  0     1  0  0  0  0  0999 V2000
    5.4641   -0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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
M  END
> <PUBCHEM_COMPOUND_CID>
23297181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
185

> <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-2,5-dimethyl-hexanoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2,5-dimethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2,5-dimethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2,5-dimethyl-2-propan-2-yl-hexanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-9(2)7-8-12(5,10(3)4)11(13)14-6/h9-10H,7-8H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
PQMZYOXTKYJGOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
200.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.32

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  7  3

$$$$