Mrv0541 05061309202D          

 16 17  0  0  0  0            999 V2000
    3.1162    1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -1.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015730

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CC2C1CC\C(CO)=C/CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+

> <INCHI_KEY>
MGIQTXDHQJGPEZ-WUXMJOGZSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.12289509952959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4E)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-4-yl]methanol

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.238538235000001

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.884794320379342

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9743909642660755

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2271

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4E)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-4-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015730

> <GENERIC_NAME>
beta-Betulenol

$$$$