
 Ethylene brassylate

 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.9007    2.4189    0.3786 C   0  0  0  0  0
   -1.1601    3.4942   -0.4314 C   0  0  0  0  0
    0.2474    3.7520    0.1214 C   0  0  0  0  0
    1.2251    2.6524   -0.3184 C   0  0  0  0  0
    2.4824    2.6199    0.5521 C   0  0  0  0  0
    3.4267    1.4905    0.1446 C   0  0  0  0  0
    2.8732    0.1273    0.4933 C   0  0  0  0  0
    2.5611   -0.2234    1.6227 O   0  0  0  0  0
    2.7704   -0.6456   -0.6198 O   0  0  0  0  0
    2.3660   -2.0142   -0.4240 C   0  0  0  0  0
    0.9296   -2.1553    0.0793 C   0  0  0  0  0
    0.4866   -3.5025   -0.1588 O   0  0  0  0  0
   -0.7943   -3.7836    0.2000 C   0  0  0  0  0
   -1.0611   -4.6600    1.0115 O   0  0  0  0  0
   -1.8487   -3.0118   -0.5606 C   0  0  0  0  0
   -2.5802   -2.0457    0.3640 C   0  0  0  0  0
   -3.3983   -0.9981   -0.4082 C   0  0  0  0  0
   -3.3876    0.3649    0.3014 C   0  0  0  0  0
   -2.6555    1.4375   -0.5193 C   0  0  0  0  0
   -1.1975    1.8498    0.9989 H   0  0  0  0  0
   -2.5995    2.9052    1.0699 H   0  0  0  0  0
   -1.7384    4.4250   -0.3829 H   0  0  0  0  0
   -1.0914    3.2237   -1.4915 H   0  0  0  0  0
    0.6113    4.7177   -0.2466 H   0  0  0  0  0
    0.2047    3.8232    1.2148 H   0  0  0  0  0
    0.7348    1.6742   -0.2841 H   0  0  0  0  0
    1.5055    2.8267   -1.3643 H   0  0  0  0  0
    3.0101    3.5769    0.4624 H   0  0  0  0  0
    2.1978    2.5058    1.6055 H   0  0  0  0  0
    3.6444    1.5458   -0.9272 H   0  0  0  0  0
    4.3845    1.5902    0.6689 H   0  0  0  0  0
    2.4610   -2.5069   -1.3993 H   0  0  0  0  0
    3.0763   -2.5241    0.2395 H   0  0  0  0  0
    0.8834   -1.9703    1.1550 H   0  0  0  0  0
    0.2894   -1.4242   -0.4246 H   0  0  0  0  0
   -1.3815   -2.4880   -1.4000 H   0  0  0  0  0
   -2.5418   -3.7359   -1.0068 H   0  0  0  0  0
   -3.2543   -2.6098    1.0209 H   0  0  0  0  0
   -1.8510   -1.5613    1.0213 H   0  0  0  0  0
   -3.0347   -0.9011   -1.4378 H   0  0  0  0  0
   -4.4337   -1.3535   -0.4891 H   0  0  0  0  0
   -4.4200    0.6975    0.4620 H   0  0  0  0  0
   -2.9451    0.2770    1.3005 H   0  0  0  0  0
   -1.9301    0.9738   -1.2010 H   0  0  0  0  0
   -3.3804    1.9761   -1.1393 H   0  0  0  0  0
  1 19  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
M  END

>  <Chemical Name>
Ethylene brassylate

>  <PubChem CID>
61014

>  <Formula>
C15H26O4

>  <Molecular Weight>
270.369000

>  <IUPAC Name>
1,4-dioxacycloheptadecane-5,17-dione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCCCCC(=O)OCCOC(=O)CCCCC1

>  <Isomeric SMILES>
C1CCCCCC(=O)OCCOC(=O)CCCCC1

>  <InChI Std. ID>
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

>  <InChI Key>
XRHCAGNSDHCHFJ-UHFFFAOYSA-N

