Mrv0541 02241215532D          

 14 13  0  0  0  0            999 V2000
    1.7866    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020090

> <DATABASE_NAME>
foodb

> <SMILES>
COC(OC)\C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-

> <INCHI_KEY>
ZSKAJFSSXURRGL-LUAWRHEFSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.252392062989017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.4244123616666666

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018670973470799

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
61.714400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020090

> <GENERIC_NAME>
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene

$$$$