Mrv0541 10231209072D          

 14 13  0  0  0  0            999 V2000
   -5.9812   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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  1  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
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016324

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)CCCCCCC\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+

> <INCHI_KEY>
RHRCWCJKYPOGNT-ONEGZZNKSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2486070545056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (9E)-undec-9-enoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
3.8177118519999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613669104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.9643

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (9E)-undec-9-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016324

> <GENERIC_NAME>
Methyl 9-undecenoate

$$$$