Mrv0541 02241218162D          

 10  9  0  0  0  0            999 V2000
   -2.4965    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB016145

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7-

> <INCHI_KEY>
RKQKOUYEJBHOFR-CLFYSBASSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.544016169698004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-ethylhept-2-enal

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9347911843333336

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24631828368689

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.800599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-ethylhept-2-enal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016145

> <GENERIC_NAME>
2-Ethyl-2-heptenal

$$$$