Mrv0541 02241210402D          

 14 13  0  0  0  0            999 V2000
   -3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.0307    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 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>
FDB019314

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC\C(C)=C\C\C=C(/C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+

> <INCHI_KEY>
RNKUOBQYBVPNSU-AMMQDNIMSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.505662763930477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
2.63952072

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004991432653496

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.377700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019314

> <GENERIC_NAME>
8-Ocimenyl acetate

$$$$