Mrv0541 02241220362D          

 13 14  0  0  0  0            999 V2000
   -0.4129   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    2.0635    0.0000 O   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
M  END
> <DATABASE_ID>
FDB015598

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)C2CC1C(COC=O)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3

> <INCHI_KEY>
QHPJGDWWLWJMPM-UHFFFAOYSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.285044119228374

> <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 formate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
1.9133169920000004

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.82763425967211

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.158

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015598

> <GENERIC_NAME>
(+)-Myrtenyl formate

$$$$