Mrv0541 02241216342D          

  9  8  0  0  0  0            999 V2000
    1.0413    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000373

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3

> <INCHI_KEY>
XXIKYCPRDXIMQM-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.535287195142901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl acetate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.283794431333334

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434406889302

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
36.531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000373

> <GENERIC_NAME>
Prenyl acetate

$$$$