Mrv2104 06072104193D          

 16 15  0  0  0  0            999 V2000
   -5.4892    1.4405    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -0.7397    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.6480   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.2756    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610    1.6625    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.0163   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.2618    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    0.9912   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    0.3506   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.1023   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7218    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    0.5173    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    0.6638   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.3656   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.0194    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    1.6027    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000148

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+

> <INCHI_KEY>
PFSTYGCNVAVZBK-JQGMZEBDSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.710908487250723e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
26.967683789443512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.171957088

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.173218683361245

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
74.0459

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-sinensal

> <JCHEM_VEBER_RULE>
1

$$$$