Mrv1533007131513592D          

 10  9  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041449

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CC=C)C(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-4-7-8(5-2)9(10)6-3/h4,8H,1,5-7H2,2-3H3

> <INCHI_KEY>
SUOMOGSVQCEXBO-UHFFFAOYSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
140.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.009589333867492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethylhept-6-en-3-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.0800557893333327

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41154864271083

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.870200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethylhept-6-en-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-ethyl-6-hepten-3-one

> <CAS>
131671-56-2

$$$$