23284
  -OEChem-05102417592D

 50 49  0     1  0  0  0  0  0999 V2000
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    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
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAAAIAAAACAAAFAAAAAACAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [2,2,4-trimethyl-3-(2-methyl-1-oxopropoxy)pentyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid (3-isobutyryloxy-2,2,4-trimethyl-pentyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
OMVSWZDEEGIJJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
286.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C16H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.41

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

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

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6  7  3

$$$$