Mrv0541 02241215502D          

 12 12  0  0  0  0            999 V2000
   -2.0920   -4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -5.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -5.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -3.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -6.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -4.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -5.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014294

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/CC1=C(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-

> <INCHI_KEY>
XMLSXPIVAXONDL-PLNGDYQASA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.792559279979017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.0967138536666665

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.78438047953379

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.8994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jasmone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014294

> <GENERIC_NAME>
(Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one

$$$$