Mrv0541 02241220462D          

 14 15  0  0  0  0            999 V2000
    0.7366    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    0.3817    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 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
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010420

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1C2(C)CCC(C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3

> <INCHI_KEY>
JUWUWIGZUVEFQB-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.460178244143215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.5864907546666664

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0049844092082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010420

> <GENERIC_NAME>
Fenchyl acetate

$$$$