Mrv1652309272007282D          

 11 10  0  0  0  0            999 V2000
 9983.1225 9981.8339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.4091 9981.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.6941 9981.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.9796 9981.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.2628 9981.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.5482 9981.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.2628 9982.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8379 9981.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5533 9981.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5348 9982.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7102 9982.5478    0.0000 O   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 10  1  6  0  0  0
  1 11  1  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014942

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1

> <INCHI_KEY>
CDOSHBSSFJOMGT-JTQLQIEISA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.309217684081474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,7-dimethylocta-1,6-dien-3-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.647492452666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388377759243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856635235681075

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.2066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-linalool

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014942

> <GENERIC_NAME>
D-Linalool

$$$$