Mrv0541 02241219372D          

 10  9  0  0  0  0            999 V2000
   -2.5012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032792

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+

> <INCHI_KEY>
QFSMRIFNMXHJQK-FNORWQNLSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.713645879305965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-7-methyloct-3-en-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.8699329013333332

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851332576763706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.568802312537407

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-7-methyloct-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
7-Methyl-3-octen-2-one

> <CAS>
33046-81-0

$$$$