Mrv1652309272007342D          

 14 13  0  0  0  0            999 V2000
10006.959610006.7625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.675210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.388810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.104410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.533610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.244710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.530010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.815010006.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.385410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.959610007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013410

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H](CCOC(C)=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1

> <INCHI_KEY>
JOZKFWLRHCDGJA-LLVKDONJSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40943515032335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3,7-dimethyloct-6-en-1-yl acetate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.193180727666666

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.99383218095138

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.6376

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3,7-dimethyloct-6-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013410

> <GENERIC_NAME>
Citronellyl acetate

$$$$