Mrv0541 05061306112D          

 14 13  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008521

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+

> <INCHI_KEY>
MYZPBDIATBBLPX-JXMROGBWSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.572961274496834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl acetate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.539904821666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004992095331871

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.252800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008521

> <GENERIC_NAME>
(S,E)-Lyratol acetate

$$$$