Mrv0541 02241218292D          

  7  6  0  0  0  0            999 V2000
   -4.1545    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    3.7125    0.0000 C   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  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4189

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3

> <INCHI_KEY>
MBDOYVRWFFCFHM-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.57239313659726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hex-2-enal

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.650103365

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201821978414376

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.241499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4189

> <NAME>
2-Hexenal

> <CAS>
505-57-7

> <SYNONYMS>
2-Hexen-1-al; 3-Propyl acrolein; 3-Propylacrolein; beta-Propyl acrolein; beta-Propylacrolein; FEMA 2560; Hex-2-en-1-al; Hex-2-enal; Hexenal; Hexylenic aldehyde

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Uremic Toxin; Natural Compound

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