16900
  Mrv1652303102016532D          

 23 22  0  0  0  0            999 V2000
    1.6501    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    0.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  3  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096098

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

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

> <INCHI_KEY>
LVBXEMGDVWVTGY-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.652047891264008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-2-enal

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.539240695

> <ALOGPS_LOGS>
-2.55

> <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

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octenal

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096098

> <GENERIC_NAME>
(E)-2-octenal

$$$$