71160
  -OEChem-05052400402D

 44 43  0     0  0  0  0  0  0999 V2000
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAMCCAAABAAIAACQCAAAAAAAAAAAAAEAAAAQABIAAAAgAAAEAAAEAAGIgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylpropanoyloxymethyl 2-propylpentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-propylpentanoic acid (2,2-dimethyl-1-oxopropoxy)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylpropanoyloxymethyl 2-propylpentanoate

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylpropanoyloxymethyl 2-propylpentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylpropanoyloxymethyl 2-propylpentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-propylvaleric acid pivaloyloxymethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O4/c1-6-8-11(9-7-2)12(15)17-10-18-13(16)14(3,4)5/h11H,6-10H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DJEFRLDEQKSNLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
258.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C14H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
258.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$