Mrv0541 02241210052D          

 17 18  0  0  0  0            999 V2000
   -0.7143   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029065

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)OCC1=CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3

> <INCHI_KEY>
TVGPYTOYKLZBPA-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.075960041179446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.3941393083333318

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046810703012622

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.42500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Myrtenyl isovalerate

$$$$