54004501
  -OEChem-04262418242D

 38 37  0     1  0  0  0  0  0999 V2000
    7.1962   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  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
 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>
54004501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgCAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyFAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-ethyl-2,5,5-trimethyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2,5,5-trimethylhexanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-ethyl-2,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-ethyl-2,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-ethyl-2,5,5-trimethyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2,5,5-trimethyl-hexanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-7-12(5,10(13)14-6)9-8-11(2,3)4/h7-9H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
KNWSMRLGOVLCEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
200.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.32

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(CCC(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  8  3

$$$$