Mrv1652305261923562D          

 10  9  0  0  0  0            999 V2000
 9997.8563 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5708 9999.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2853 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9997 9999.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7142 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4287 9999.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.714210000.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1419 9999.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.285310000.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.856310000.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003494

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
PTTPXKJBFFKCEK-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7671475975461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylheptan-4-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.9705270250000004

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.356438876031673

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.747800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-4-heptanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003494

> <GENERIC_NAME>
2,6-Dimethyl-4-heptanone

$$$$