Mrv1652305271900192D          

 14 13  0  0  0  0            999 V2000
    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
    2.0625    4.3974    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
    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019133

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

> <INCHI_KEY>
UWKAYLJWKGQEPM-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.206721564268072

> <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 acetate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.088617863

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02149057526329

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.35810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linalyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019133

> <GENERIC_NAME>
Linalyl acetate

$$$$