Mrv0541 02241218022D          

 14 15  0  0  0  0            999 V2000
   -0.4604   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.1783    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
M  END
> <DATABASE_ID>
FDB013761

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3

> <INCHI_KEY>
BKATZVAUANSCKN-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.348456958633864

> <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 acetate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
1.9620157000000003

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0050330227819595

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.648500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013761

> <GENERIC_NAME>
(-)-Myrtenyl acetate

$$$$