Mrv0541 02241222492D          

 14 14  0  0  0  0            999 V2000
    4.6026   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -4.7437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -5.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003999

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)O[C@H]1C[C@@H](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/t11-,12+/m1/s1

> <INCHI_KEY>
YTHRBOFHFYZBRJ-NEPJUHHUSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.39487216473306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003999

> <GENERIC_NAME>
trans-Carvyl acetate

$$$$