1,3-Diacetylpropane
  Mrv0541 09081214462D          

  9  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM064826

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3

> <INCHI_KEY>
VAIFYHGFLAPCON-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.266795287228456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane-2,6-dione

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.7053367429999997

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.918591685698075

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.23794804039574

> <JCHEM_PKA_STRONGEST_BASIC>
-6.97012581652546

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
35.2402

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane-2,6-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,6-Heptanedione

> <CAS>
13505-34-5

> <SYNONYMS>
1,3-Diacetylpropane; 2,6-Heptadione; 2,6-Heptanedione; 236-832-8; EINECS 236-832-8; Heptane-2,6-dione; MFCD07437948; UNII-5TGX4QZ67H; UNII:5TGX4QZ67H

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