Mrv0541 02241219492D          

  7  6  0  0  0  0            999 V2000
   -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
   -2.7255    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    2.4750    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01655

> <DATABASE_NAME>
YMDB

> <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-PLNGDYQASA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372071198647959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-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>
31.241500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-hex-2-enal

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01655

> <GENERIC_NAME>
cis-Hexenal

> <SYNONYMS>
(2E)-2-Hexenal; (E)-n-C3H7CH=CHCHO; 2-Hexen-1-al; 2-Hexenal, (Z)-; 2-hexenaldehyde; 3-propyl-acrolein; alpha,beta-hexylenaldehyde; alpha.beta-Hexylenaldehyd; beta-propylacrolein; Hex-2-en-1-al; Hex-2-enal; hexen-2-al; hexen-2-en-1-al; Hexylenic aldehyde; Leaf aldehyde

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