Mrv1652307301920012D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008238

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+

> <INCHI_KEY>
BTSIZIIPFNVMHF-ONEGZZNKSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.134

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.485895794392881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-pent-2-en-1-ol

> <JCHEM_LOGP>
1.0438764143333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081479856856795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257607106108376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
27.6985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-pent-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008238

> <GENERIC_NAME>
(E)-2-Penten-1-ol

$$$$