Mrv2104 06072104193D          

 16 15  0  0  0  0            999 V2000
    3.9150   -1.7006    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.8468   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -0.9258   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -0.4782    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -0.5018   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.1146    1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    1.2193   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.6615    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    0.9740    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.4589   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.0731   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -2.1797   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    0.6735    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    0.5133   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -0.8946   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -2.9086   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 13  2  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  1  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>
PHUB000149

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+

> <INCHI_KEY>
NOPLRNXKHZRXHT-YFVJMOTDSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.71092881710478e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
26.94294032396855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.229890758333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.173217367722673

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.9734

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-β-sinensal

> <JCHEM_VEBER_RULE>
1

$$$$