Mrv1652305271900172D          

 12 11  0  0  0  0            999 V2000
    2.1569    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -0.6184    0.0000 C   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
  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
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001327

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

> <INCHI_KEY>
XINCECQTMHSORG-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.893654148947068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.9655900609999994

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035595802922938

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apple oil

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001327

> <GENERIC_NAME>
Isopentyl isopentanoate

$$$$