Mrv1652309272007362D          

  6  5  0  0  0  0            999 V2000
10009.022010009.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.737310009.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.450710009.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.307310009.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.592810009.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.022010008.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006521

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

> <INCHI_KEY>
ACWQBUSCFPJUPN-HWKANZROSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.466226778099822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.1565165243333333

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.030678207334185

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.3966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-methyl-2-butenal

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYL-2-BUTENAL

> <CAS>
497-03-0

> <SYNONYMS>
2-Methylbut-2-en-1-al; Tiglic aldehyde

$$$$