Mrv1652306172021122D          

  5  4  0  0  0  0            999 V2000
 9998.9586 9998.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2439 9999.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6740 9999.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5292 9998.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3874 9998.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004178

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

> <INCHI_KEY>
MLUCVPSAIODCQM-NSCUHMNNSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.0898

> <EXACT_MASS>
70.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6305531877965045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.7609660349999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090822229263441

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
22.0395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
crotonaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Butenal, (e)-

> <CAS>
123-73-9

> <SYNONYMS>
(E)-2-Butenal; 2-Butenal; Crotonaldehyde; Crotonaldehyde, (E)-; trans-Crotonaldehyde

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