Mrv0541 02241215192D          

 12 11  0  0  0  0            999 V2000
   -0.3161    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000968

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCOC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3

> <INCHI_KEY>
FGPPDYNPZTUNIU-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49074033506759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl pentanoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.2806891983333326

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032726116670536

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.7163

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl pentanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000968

> <GENERIC_NAME>
Pentyl pentanoate

$$$$