Mrv0541 02231220302D          

  8  7  0  0  0  0            999 V2000
   17.1870   -4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3302   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1870   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4725   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7580   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005841

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
DXVYLFHTJZWTRF-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906702799227489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylhexan-3-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.2389392636666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346644041496422

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.5982

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-hexanone

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0005841

> <GENERIC_NAME>
Ethyl isobutyl ketone

> <SYNONYMS>
2-Methyl-4-hexanone; 5-Methyl-3-hexanone; 5-Methylhexan-3-one; Isobutyl ethyl ketone

$$$$