Mrv0541 02241221102D          

 16 17  0  0  1  0            999 V2000
   -0.8561   -4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -3.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -4.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009637

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3/t10-,11-,14+/m0/s1

> <INCHI_KEY>
KRKIAJBQOUBNSE-COPLHBTASA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.3392

> <EXACT_MASS>
224.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.324265489323317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylpropanoate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.674105419999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.075553297488168

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.667199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009637

> <GENERIC_NAME>
Isobornyl isobutyrate

$$$$