Mrv0541 02241215522D          

 15 15  0  0  0  0            999 V2000
   -1.9715   -3.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -5.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -6.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.8268    0.0000 O   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  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017257

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3

> <INCHI_KEY>
DFVXNZOMAOGTBL-UHFFFAOYSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.36025484677713

> <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 propanoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.1306628420000004

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049759207155638

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.7742

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017257

> <GENERIC_NAME>
Carvyl propionate

$$$$