Mrv0541 02241218432D          

 13 14  0  0  0  0            999 V2000
   -0.7650    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.6895    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
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
M  END
> <DATABASE_ID>
FDB017541

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)C2CCC1(C)C(C2)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
RDWUNORUTVEHJF-UHFFFAOYSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62263647642586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.3818845866666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.826446647188969

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.975300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017541

> <GENERIC_NAME>
Isobornyl formate

$$$$