Mrv1652303192001513D          

  9  8  0  0  0  0            999 V2000
    3.8988   -0.5536    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -0.9897    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -0.2558    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.4493   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.7926   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    0.2422   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    0.6603   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.1959    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    0.7768    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000701

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3-4H,5-7H2,1-2H3/b4-3+

> <INCHI_KEY>
FPXPWFLCGOFSTQ-ONEGZZNKSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.199

> <EXACT_MASS>
126.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.709473419229724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-oct-6-en-2-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.2231686586666664

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.639785421281044

> <JCHEM_PKA_STRONGEST_BASIC>
-7.271110371889938

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.3423

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-oct-6-en-2-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000701

> <GENERIC_NAME>
6-Octen-2-one

$$$$