
 5-(4-acetyl-5-hydroxy-2-allylphenoxy)pentanenitrile

 39 39  0  0  0  0  0  0  0  0999 V2000
    0.6863   -0.2394    0.2387 C   0  0  0  0  0
    2.1870   -0.3142    0.1427 C   0  0  0  0  0
    2.7792   -1.3941    0.1693 O   0  0  0  0  0
    2.9794    0.9420    0.0001 C   0  0  0  0  0
    2.3746    2.2011    0.0876 C   0  0  0  0  0
    3.1293    3.3822   -0.0758 C   0  0  0  0  0
    4.5084    3.2921   -0.3417 C   0  0  0  0  0
    5.1181    2.0361   -0.3893 C   0  0  0  0  0
    4.3603    0.8763   -0.2231 C   0  0  0  0  0
    5.0533   -0.3045   -0.2974 O   0  0  0  0  0
    5.1702    4.4772   -0.5286 O   0  0  0  0  0
    6.4687    4.4111   -1.1189 C   0  0  0  0  0
    6.8399    5.7944   -1.6517 C   0  0  0  0  0
    6.9336    6.8501   -0.5484 C   0  0  0  0  0
    7.3168    8.2115   -1.1299 C   0  0  0  0  0
    7.4331    9.2347   -0.0822 C   0  0  0  0  0
    7.5250   10.0401    0.7471 N   0  0  0  0  0
    2.4318    4.7197    0.0755 C   0  0  0  0  0
    2.2421    5.2142    1.4879 C   0  0  0  0  0
    2.7138    4.6761    2.6217 C   0  0  0  0  0
    0.2763    0.3081   -0.6142 H   0  0  0  0  0
    0.3913    0.2274    1.1816 H   0  0  0  0  0
    0.2748   -1.2533    0.2121 H   0  0  0  0  0
    1.3120    2.2977    0.2958 H   0  0  0  0  0
    6.1856    1.9225   -0.5479 H   0  0  0  0  0
    4.4191   -1.0390   -0.1298 H   0  0  0  0  0
    6.4761    3.7159   -1.9675 H   0  0  0  0  0
    7.1985    4.0861   -0.3681 H   0  0  0  0  0
    6.0819    6.1108   -2.3792 H   0  0  0  0  0
    7.7982    5.7264   -2.1798 H   0  0  0  0  0
    7.6771    6.5402    0.1948 H   0  0  0  0  0
    5.9758    6.9328   -0.0224 H   0  0  0  0  0
    6.5669    8.5277   -1.8625 H   0  0  0  0  0
    8.2709    8.1341   -1.6609 H   0  0  0  0  0
    1.4413    4.6417   -0.3925 H   0  0  0  0  0
    2.9545    5.4932   -0.4995 H   0  0  0  0  0
    1.6521    6.1259    1.5720 H   0  0  0  0  0
    3.3245    3.7790    2.6326 H   0  0  0  0  0
    2.5072    5.1406    3.5816 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  3  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
5-(4-acetyl-5-hydroxy-2-allylphenoxy)pentanenitrile

>  <PubChem CID>
14820095

>  <Formula>
C16H19NO3

>  <Molecular Weight>
273.332000

>  <IUPAC Name>
5-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)pentanenitrile

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC(=C(C=C1O)OCCCCC#N)CC=C

>  <Isomeric SMILES>
CC(=O)C1=CC(=C(C=C1O)OCCCCC#N)CC=C

>  <InChI Std. ID>
InChI=1S/C16H19NO3/c1-3-7-13-10-14(12(2)18)15(19)11-16(13)20-9-6-4-5-8-17/h3,10-11,19H,1,4-7,9H2,2H3

>  <InChI Key>
DZNVZWBBGRCHFP-UHFFFAOYSA-N

