11435581
  -OEChem-04262402572D

 30 29  0     0  0  0  0  0  0999 V2000
    3.7320    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11435581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAACAAAEIAAAAAGITgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 3,5-dioxohexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dioxohexanoic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 3,5-dioxohexanoate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 3,5-dioxohexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 3,5-bis(oxidanylidene)hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-diketohexanoic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O4/c1-7(11)5-8(12)6-9(13)14-10(2,3)4/h5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
IEMDBJOYPKSZKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
200.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
200.23

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

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

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$