Mrv1652309272007432D          

  7  6  0  0  0  0            999 V2000
   -3.1584    2.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.6227    0.0000 C   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003149

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

> <INCHI_KEY>
MBDOYVRWFFCFHM-SNAWJCMRSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.145

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.572393136597263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-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>
(E)-2-hexenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4189

> <NAME>
2-Hexenal

> <CAS>
505-57-7

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

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

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