Mrv0541 02241218102D          

 15 14  0  0  0  0            999 V2000
   -3.9181   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.4121    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
  3  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB16012

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
IAFQYUQIAOWKSB-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99439981795418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl undecanoate

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.536441463333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.59630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl undecanoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB16012

> <GENERIC_NAME>
Ethyl undecanoate

$$$$