Mrv0541 02241217462D          

 12 12  0  0  0  0            999 V2000
    1.7482    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013868

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC=C1C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3

> <INCHI_KEY>
YVLHTQPPMZOCOW-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.830931357652567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-1-methyl-4-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.574005090333333

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822150815180123

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.7532

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-2-methoxy-1-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013868

> <GENERIC_NAME>
4-Isopropyl-2-methoxy-1-methylbenzene

$$$$