Mrv0541 05061312462D          

 13 12  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021547

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
YPQSPODHFDGVAC-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.757564168353284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl heptanoate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.725257863333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727556347525

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3173

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl heptanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021547

> <GENERIC_NAME>
Butyl heptanoate

$$$$