Mrv0541 02241221492D          

 17 18  0  0  0  0            999 V2000
   -1.2528   -5.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -3.7759    0.0000 C   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
    0.5311   -3.6620    0.0000 O   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  0  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  0  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  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
    0.9094   -2.4949    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009638

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3

> <INCHI_KEY>
CEVCMCWHMHJEQS-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.337369446407592

> <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 2-methylbutanoate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.1186740849999985

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0785058085931825

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.26820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009638

> <GENERIC_NAME>
Isobornyl 2-methylbutyrate

$$$$