Mrv0541 02241221592D          

 14 13  0  0  0  0            999 V2000
   -3.9630    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021836

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CCC=C)=C/CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+

> <INCHI_KEY>
JIFKIUVSUFVKTE-ZRDIBKRKSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.14722570136061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-3,7-dimethylundeca-1,6,10-trien-3-ol

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.677210461333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332120984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856635435302817

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
64.0537

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-3,7-dimethylundeca-1,6,10-trien-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021836

> <GENERIC_NAME>
(±)-trans-Nerolidol

$$$$