Mrv0541 02241210032D          

 12 12  0  0  0  0            999 V2000
   -1.4286   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000827

> <DATABASE_NAME>
foodb

> <SMILES>
COC(C)(C)C1=CC=C(C)C=C1

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

> <INCHI_KEY>
YCCVSCJOXISVEI-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69261945624864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methoxypropan-2-yl)-4-methylbenzene

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.059595634666667

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172169987745355

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methoxypropan-2-yl)-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000827

> <GENERIC_NAME>
1-(1-Methoxy-1-methylethyl)-4-methylbenzene

$$$$