Mrv0541 02241219282D          

 15 14  0  0  0  0            999 V2000
    2.1425    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.4437    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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018004

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

> <INCHI_KEY>
BYCHQEILESTMQU-XFXZXTDPSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.58396555569698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
3.644044553333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040310211172715

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.96050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018004

> <GENERIC_NAME>
Geranyl propionate

$$$$