Mrv0541 02241217542D          

 15 15  0  0  0  0            999 V2000
    2.6398    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    1.1150    0.0000 C   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
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  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
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016305

> <DATABASE_NAME>
foodb

> <SMILES>
CC1COC(O1)\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+

> <INCHI_KEY>
DWZRENGNFQNWQZ-DHZHZOJOSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.74184791230661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.669462443

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068104170809671

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
64.1642

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016305

> <GENERIC_NAME>
Citral propylene glycol acetal

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