Mrv1533007151515382D
10 11 0 0 0 0 999 V2000
4.0487 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 1 2 0 0 0 0
7 4 1 0 0 0 0
7 6 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
9 8 1 0 0 0 0
10 2 1 0 0 0 0
10 3 1 0 0 0 0
10 8 1 0 0 0 0
10 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029655
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)C2CCC(=C)CC12
> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
> <INCHI_KEY>
LCWMKIHBLJLORW-UHFFFAOYSA-N
> <FORMULA>
C10H16
> <MOLECULAR_WEIGHT>
136.238
> <EXACT_MASS>
136.125200515
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.257055093402098
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,7-dimethyl-3-methylidenebicyclo[4.1.0]heptane
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
2.859595116666666
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
43.6498
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.88e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,7-dimethyl-3-methylidenebicyclo[4.1.0]heptane
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB029655
> <GENERIC_NAME>
7,7-dimethyl-3-methylene-bicyclo[4.1.0]heptane
$$$$