530406
  Mrv0541 02241223112D          

 15 14  0  0  1  0            999 V2000
    7.3652    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01412

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCC(=O)OCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
XZLBJDGPIWDVIJ-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.367467469008957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylbutyl octanoate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.534799354666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033314920767205

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.3899

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutyl octanoate

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01412

> <GENERIC_NAME>
2-methylbutyl octanoate

> <SYNONYMS>
1-heptanecarboxylate; caprylate; n-caprylate; n-octanoate; n-octoate; n-octylate; octylate

$$$$