Mrv0541 02241216182D          

 11 11  0  0  0  0            999 V2000
   -0.8118   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -5.0089    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
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015080

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3

> <INCHI_KEY>
MAMMVUWCKMOLSG-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05837024598697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexyl propanoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.422354720333333

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038445760998269

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.0539

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane propionic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015080

> <GENERIC_NAME>
Cyclohexyl propionate

$$$$