Mrv1652309042000402D          

 16 15  0  0  0  0            999 V2000
   27.6515  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3652  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9377  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6515  -17.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0828  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2203  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7965  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5065  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5102  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7929  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2277  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5102  -17.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0753  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7929  -17.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9415  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6551  -18.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014515

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+

> <INCHI_KEY>
YHRUHBBTQZKMEX-YFVJMOTDSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.23539898302098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.323755856666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056097311875405

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
73.9267

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
E,E-farnesal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014515

> <GENERIC_NAME>
Farnesal

$$$$