Mrv0541 02241216002D          

 14 14  0  0  0  0            999 V2000
    0.3202   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014796

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC=C(C)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3

> <INCHI_KEY>
WFMIUXMJJBBOGJ-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.812839450011964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)phenyl acetate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.3389373303333327

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.142093867339765

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.4224

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014796

> <GENERIC_NAME>
2-Isopropyl-5-methylphenol acetate

$$$$