Mrv0541 05061305132D          

 16 15  0  0  0  0            999 V2000
    0.5230    1.7309    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
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    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
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2539    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
   -0.4125    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002290

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3

> <INCHI_KEY>
JZIARAQCPRDGAC-UHFFFAOYSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.3392

> <EXACT_MASS>
224.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.06276909483708

> <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 2-methylpropanoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.332139988333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.093240943231159

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.5595

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002290

> <GENERIC_NAME>
Linalyl isobutyrate

$$$$