3D structure for (5Z,7E,9)-decatrien-2-one (DB15619)

24936995
  -OEChem-02212013513D

25 24  0     0  0  0  0  0  0999 V2000
   -4.1813   -1.0481   -0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.4985    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.6580    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.0972   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.2158    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    1.2006   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -0.3648    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    0.0594    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -0.0910   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.3343    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001    0.1876   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    1.2740   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.9431    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.1388   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.4241    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.2354    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.9589   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860    0.7931   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    1.6454    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.8223   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.5190    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.5505   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.7958    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    0.5255   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.2657   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YYXSUQQUWMLOOB-YTXTXJHMSA-N/SDF?record_type=3d

> <SMILES>
CC(=O)CC\C=C\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3/b5-4+,7-6+

> <INCHI_KEY>
YYXSUQQUWMLOOB-YTXTXJHMSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.519161863897974e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
18.552163638684547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,7E)-deca-5,7,9-trien-2-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.446396345666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.59874397684903

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277827597202317

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.705000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (5Z,7E,9)-decatrien-2-one (DB15619)

Structure for (5Z,7E,9)-decatrien-2-one (DB15619)