Mrv0541 05061308172D          

 15 16  0  0  0  0            999 V2000
   -2.0102    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    4.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013844

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CCC=C(C)C)C12CC1C(C)=CC2

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

> <INCHI_KEY>
UCQHFDKBUHCAFR-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.66168767627724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.461375721333334

> <ALOGPS_LOGS>
-4.47

> <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>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013844

> <GENERIC_NAME>
Sesquithujene

$$$$