
 MUSK KETONE

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.8427   -0.8184    1.6141 C   0  0  0  0  0
    3.0647   -0.7831    0.7225 C   0  0  0  0  0
    3.5841    0.4366    0.2555 C   0  0  0  0  0
    4.7391    0.4583   -0.5522 C   0  0  0  0  0
    5.4405   -0.7658   -0.7730 C   0  0  0  0  0
    4.9918   -2.0398   -0.3144 C   0  0  0  0  0
    3.7171   -1.9881    0.3260 C   0  0  0  0  0
    2.8797   -3.1856    0.3880 N   0  0  0  0  0
    2.3199   -3.5152   -0.6650 O   0  0  0  0  0
    2.7338   -3.7282    1.4891 O   0  0  0  0  0
    5.8198   -3.3687   -0.4419 C   0  0  0  0  0
    5.6078   -4.3306    0.7639 C   0  0  0  0  0
    5.4357   -4.1146   -1.7346 C   0  0  0  0  0
    7.3645   -3.1833   -0.4522 C   0  0  0  0  0
    6.6366   -0.6495   -1.5952 N   0  0  0  0  0
    6.5318   -0.9987   -2.7788 O   0  0  0  0  0
    7.6424   -0.1689   -1.0603 O   0  0  0  0  0
    5.2339    1.7719   -1.1289 C   0  0  0  0  0
    2.9353    1.7325    0.6160 C   0  0  0  0  0
    3.6066    2.5957    1.1733 O   0  0  0  0  0
    1.4829    1.9464    0.2744 C   0  0  0  0  0
    1.8860   -1.6391    2.3346 H   0  0  0  0  0
    0.9326   -0.9119    1.0152 H   0  0  0  0  0
    1.7791    0.0762    2.2410 H   0  0  0  0  0
    5.6308   -3.7895    1.7170 H   0  0  0  0  0
    6.3837   -5.1047    0.8147 H   0  0  0  0  0
    4.6787   -4.8984    0.6912 H   0  0  0  0  0
    5.5529   -3.4812   -2.6191 H   0  0  0  0  0
    4.3998   -4.4625   -1.7195 H   0  0  0  0  0
    6.0644   -5.0018   -1.8768 H   0  0  0  0  0
    7.7432   -2.8223   -1.4108 H   0  0  0  0  0
    7.8879   -4.1377   -0.3084 H   0  0  0  0  0
    7.6942   -2.5146    0.3505 H   0  0  0  0  0
    5.7872    1.6377   -2.0632 H   0  0  0  0  0
    5.8783    2.2817   -0.4067 H   0  0  0  0  0
    4.3974    2.4264   -1.3964 H   0  0  0  0  0
    1.1014    1.1555   -0.3760 H   0  0  0  0  0
    1.3752    2.8976   -0.2534 H   0  0  0  0  0
    0.8945    1.9749    1.1958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
M  CHG  4   8   1  10  -1  15   1  17  -1
M  END

>  <Chemical Name>
MUSK KETONE

>  <PubChem CID>
6669

>  <Formula>
C14H18N2O5

>  <Molecular Weight>
294.307000

>  <IUPAC Name>
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C

>  <Isomeric SMILES>
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3

>  <InChI Key>
WXCMHFPAUCOJIG-UHFFFAOYSA-N

