2-Octenal, (E)-, ID: C2548870
  Mrv1652307301920042D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  9  8  0  0  0  0            999 V2000
    3.5972    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002956

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

> <INCHI_KEY>
LVBXEMGDVWVTGY-VOTSOKGWSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.199

> <EXACT_MASS>
126.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.850106382186206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-oct-2-enal

> <JCHEM_LOGP>
2.539240695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-octenal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002956

> <GENERIC_NAME>
(E)-2-Octenal

$$$$