NMPC 908-Cyclobutyl tridecyl ester (6420623)
  -OEChem-12012312542D

 57 57  0     0  0  0  0  0  0999 V2000
    3.7071   -0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -2.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    0.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7453    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183    2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3843    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0914    2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3343    1.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5644    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730    0.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762    0.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5461    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613    1.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    2.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2374    2.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301   -0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2000   -0.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191    1.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882    0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6804    2.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9105    2.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270   -0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1222    1.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8921    1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    0.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5298    2.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5298    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6530    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAIAAAAAAAAAAABAAAABAAIAAAQCAAAEAAACAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-cyclobutyl O1-tridecyl oxalate

> <PUBCHEM_IUPAC_CAS_NAME>
oxalic acid O2-cyclobutyl ester O1-tridecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-cyclobutyl 1-<I>O</I>-tridecyl oxalate

> <PUBCHEM_IUPAC_NAME>
2-O-cyclobutyl 1-O-tridecyl oxalate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-cyclobutyl O1-tridecyl ethanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxalic acid O2-cyclobutyl ester O1-tridecyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-18(20)19(21)23-17-14-13-15-17/h17H,2-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PEQWXHAQGOIBCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
326.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C19H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
326.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$
