Mrv0541 02241219102D          

  8  7  0  0  0  0            999 V2000
    0.3709    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001363

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
IJMWOMHMDSDKGK-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.931901463070506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl propanoate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3964671680000003

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.037229572056411

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.2071

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl propionate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001363

> <GENERIC_NAME>
Isopropyl propionate

$$$$