Mrv0541 05061311502D          

 11 10  0  0  0  0            999 V2000
   -6.1579    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004893

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3

> <INCHI_KEY>
REIYHFWZISXFKU-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.254911422796607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 3-oxobutanoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.4683013249999997

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.930989574027725

> <JCHEM_PKA_STRONGEST_BASIC>
-6.960046624046866

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
BUTYL ACETOACETATE

> <CAS>
591-60-6

$$$$