Mrv0541 02241220272D          

 14 14  0  0  0  0            999 V2000
   -2.1436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.2378    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
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015026

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)CCC1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3

> <INCHI_KEY>
VSYLEWGIVLSDIY-UHFFFAOYSA-N

> <FORMULA>
C13H24O

> <MOLECULAR_WEIGHT>
196.3291

> <EXACT_MASS>
196.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.754636767485543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.248312831000001

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.71621174608317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.61072898226322

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.8598

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015026

> <GENERIC_NAME>
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol

$$$$