Mrv0541 02241216502D          

 14 14  0  0  0  0            999 V2000
   -1.7852    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015996

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OCC(=C)C1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3

> <INCHI_KEY>
BCTDJPZNMXPMIA-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.76082488035839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.3801669053333336

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0050132972227575

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.40650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015996

> <GENERIC_NAME>
(±)-p-Mentha-1,8-dien-10-yl acetate

$$$$