Mrv0541 05061305132D          

 15 14  0  0  0  0            999 V2000
    2.4750    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002289

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
WAQIIHCCEMGYKP-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.264175544886957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl propanoate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.789153709999998

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057383590909502

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.98500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linalool propionate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002289

> <GENERIC_NAME>
Linalyl propionate

$$$$