Mrv0541 02241216382D          

  8  7  0  0  0  0            999 V2000
   -0.9282    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    3.0938    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  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
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025285

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5-

> <INCHI_KEY>
NDFKTBCGKNOHPJ-WAYWQWQTSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.370687458675793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-hept-2-enal

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.09467203

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203719992137635

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.8425

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
(Z)-2-Heptenal

> <CAS>
57266-86-1

$$$$