Mrv0541 02241216352D          

 14 14  0  0  0  0            999 V2000
   -2.9732   -3.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -3.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021   -3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -4.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -5.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -5.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -6.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -4.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021   -2.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -3.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -3.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -4.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017256

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1CC(CC=C1C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3

> <INCHI_KEY>
YTHRBOFHFYZBRJ-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.49853387211209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
2.430126995

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013873912800801

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.1473

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017256

> <GENERIC_NAME>
Carvyl acetate

$$$$