Mrv0541 02241208162D          

 14 14  0  0  0  0            999 V2000
   -3.2697   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018360

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C\CC1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+

> <INCHI_KEY>
QHEUOYOHVATZEB-VOTSOKGWSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.811126931740304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.336670876333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416816430123932

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.54449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018360

> <GENERIC_NAME>
(E)-2-(2-Octenyl)cyclopentanone

$$$$