Mrv0541 02241212582D          

 15 16  0  0  0  0            999 V2000
   -2.1527    1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4382    0.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4382   -0.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1527   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    1.1491    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  1  0  0  0
  3 13  1  1  0  0  0
  1 13  1  1  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026175

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC[C@]1(C)[C@H]2C[C@@H]1C(C)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m1/s1

> <INCHI_KEY>
YMBFCQPIMVLNIU-RBSFLKMASA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.392533053225023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5R,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
4.461375721333334

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.5249

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
alpha-cis-bergamotene

> <CAS>
18252-46-5

$$$$