Mrv0541 02241215452D          

 14 14  0  0  0  0            999 V2000
   -5.0679   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -4.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.4178    0.0000 O   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
  5  6  1  0  0  0  0
  1  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
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019918

> <DATABASE_NAME>
foodb

> <SMILES>
C=CCOC(=O)CCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

> <INCHI_KEY>
TWXUTZNBHUWMKJ-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.483244899779287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 3-cyclohexylpropanoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.4004705306666656

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043433108325492

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.95380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl cyclohexylpropionate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019918

> <GENERIC_NAME>
Allyl 3-cyclohexylpropionate

$$$$