
 117690-47-8

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.2026    4.1366   -0.4285 C   0  0  0  0  0
    2.7174    4.1172   -0.2957 C   0  0  0  0  0
    3.3794    3.4982   -1.5278 C   0  0  0  0  0
    4.9095    3.5498   -1.4832 C   0  0  0  0  0
    5.5114    2.7000   -0.3590 C   0  0  0  0  0
    7.0395    2.7028   -0.3884 C   0  0  0  0  0
    7.4927    4.0377   -0.1772 O   0  0  0  0  0
    8.8395    4.2727   -0.1457 C   0  0  0  0  0
    9.2209    5.6131    0.0286 C   0  0  0  0  0
   10.5897    5.9384    0.0675 C   0  0  0  0  0
   11.5855    4.9542   -0.0485 C   0  0  0  0  0
   11.1840    3.6252   -0.2178 C   0  0  0  0  0
    9.8236    3.2875   -0.2680 C   0  0  0  0  0
   12.1022    2.6187   -0.3365 O   0  0  0  0  0
   13.0078    5.4204    0.0225 C   0  0  0  0  0
   13.2423    6.6151    0.2152 O   0  0  0  0  0
   14.1436    4.4461   -0.1352 C   0  0  0  0  0
    8.1968    6.7265    0.1360 C   0  0  0  0  0
    7.8016    7.2876   -1.2031 C   0  0  0  0  0
    6.9233    8.2884   -1.3520 C   0  0  0  0  0
    0.7503    4.5741    0.4670 H   0  0  0  0  0
    0.8069    3.1230   -0.5483 H   0  0  0  0  0
    0.8914    4.7327   -1.2922 H   0  0  0  0  0
    2.9791    3.5499    0.6036 H   0  0  0  0  0
    3.0797    5.1418   -0.1529 H   0  0  0  0  0
    3.0450    4.0372   -2.4230 H   0  0  0  0  0
    3.0495    2.4586   -1.6439 H   0  0  0  0  0
    5.2332    4.5928   -1.3842 H   0  0  0  0  0
    5.2938    3.1903   -2.4459 H   0  0  0  0  0
    5.1513    1.6682   -0.4404 H   0  0  0  0  0
    5.1838    3.0939    0.6095 H   0  0  0  0  0
    7.3925    2.3280   -1.3564 H   0  0  0  0  0
    7.4029    2.0530    0.4166 H   0  0  0  0  0
   10.8798    6.9824    0.1907 H   0  0  0  0  0
    9.5454    2.2484   -0.4012 H   0  0  0  0  0
   11.6485    1.7676   -0.4566 H   0  0  0  0  0
   14.0928    3.9503   -1.1075 H   0  0  0  0  0
   14.1458    3.7266    0.6871 H   0  0  0  0  0
   15.0904    4.9953   -0.0975 H   0  0  0  0  0
    8.6130    7.5296    0.7583 H   0  0  0  0  0
    7.3091    6.3638    0.6685 H   0  0  0  0  0
    8.2518    6.8517   -2.0924 H   0  0  0  0  0
    6.4426    8.7553   -0.4979 H   0  0  0  0  0
    6.6669    8.6597   -2.3394 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  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
117690-47-8

>  <PubChem CID>
14820067

>  <Formula>
C17H24O3

>  <Molecular Weight>
276.376000

>  <IUPAC Name>
1-(4-hexoxy-2-hydroxy-5-prop-2-enylphenyl)ethanone

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCOC1=C(C=C(C(=C1)O)C(=O)C)CC=C

>  <Isomeric SMILES>
CCCCCCOC1=C(C=C(C(=C1)O)C(=O)C)CC=C

>  <InChI Std. ID>
InChI=1S/C17H24O3/c1-4-6-7-8-10-20-17-12-16(19)15(13(3)18)11-14(17)9-5-2/h5,11-12,19H,2,4,6-10H2,1,3H3

>  <InChI Key>
ADXQWKQNQYAHOX-UHFFFAOYSA-N

