Mrv0541 02241218162D          

 16 17  0  0  0  0            999 V2000
   -2.1428    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015281

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CO)=C\CCC1(C)C2CC1C(C)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-

> <INCHI_KEY>
JGINTSAQGRHGMG-WZUFQYTHSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.415918820670733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.180604564666668

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402351692704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797041136961134

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.2996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015281

> <GENERIC_NAME>
alpha-Bergamotenol

$$$$