Mrv1652303102016492D          

 12 12  0  0  0  0            999 V2000
    3.0934    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013738

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1OC1\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+

> <INCHI_KEY>
HIOMEXREAUSUBP-FNORWQNLSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.885289982483876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3-pentyloxiran-2-yl)prop-2-enal

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.2843669233333332

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2077236356272145

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
49.0124

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-pentyloxiran-2-yl)prop-2-enal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013738

> <GENERIC_NAME>
4,5-Epoxy-2-decenal

$$$$