Mrv0541 02241208082D          

 13 14  0  0  0  0            999 V2000
   -1.0959    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1842    0.0000 O   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
  3  7  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 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009411

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1(O)C(C)(C)C2CCC1(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3

> <INCHI_KEY>
KIPCKEJKGCXRGA-UHFFFAOYSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.103680936922032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.9484644076666657

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.10334713498283865

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.3225

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009411

> <GENERIC_NAME>
2-Ethyl-1,3,3-trimethyl-2-norbornanol

$$$$