71311208
  -OEChem-07152021222D

 38 37  0     1  0  0  0  0  0999 V2000
    6.0010    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71311208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAAiQiAAAAAAAAAAAAAEAAAAAEBQAAAACQAAFIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-3-(1-methyl-3-oxo-propoxy)-3-oxo-propyl] 3-hydroxybutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybutanoic acid [4-oxo-4-(4-oxobutan-2-yloxy)butan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-oxo-4-(4-oxobutan-2-yloxy)butan-2-yl] 3-hydroxybutanoate

> <PUBCHEM_IUPAC_NAME>
[4-oxo-4-(4-oxobutan-2-yloxy)butan-2-yl] 3-hydroxybutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-oxidanylidene-4-(4-oxidanylidenebutan-2-yloxy)butan-2-yl] 3-oxidanylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutyric acid [3-keto-3-(3-keto-1-methyl-propoxy)-1-methyl-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O6/c1-8(14)6-11(15)18-10(3)7-12(16)17-9(2)4-5-13/h5,8-10,14H,4,6-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QLACRIKFZRFWRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
260.125988

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
260.28

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

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

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.125988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
12  3  3
7  11  3
9  16  3

$$$$
