Mrv0541 02241219372D          

 17 17  0  0  0  0            999 V2000
    1.3633    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017237

> <DATABASE_NAME>
foodb

> <SMILES>
CC(OC(C)=O)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+

> <INCHI_KEY>
WODKSVNXBYBTQC-CMDGGOBGSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.005195867240644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
3.483424044666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.012657867667903

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.9739

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017237

> <GENERIC_NAME>
beta-Ionyl acetate

$$$$