Mrv1533004161502132D          

 17 18  0  0  0  0            999 V2000
   -3.7869   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.1613    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
  2  4  1  0  0  0  0
  4  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
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006155

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
MPYYVGIJHREDBO-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.44317856718395

> <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 3-methylbutanoate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.862706903

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.045615363243437

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.2423

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-bornyl isovalerate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ISOBORNYL ISOVALERATE

> <CAS>
7779-73-9

$$$$