Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01333

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

> <INCHI_KEY>
NUKZAGXMHTUAFE-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.273001681417906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl hexanoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9567901836666666

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980600564143

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8427

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hexanoate

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01333

> <GENERIC_NAME>
Methyl hexanoate

> <SYNONYMS>
1-hexanoate; 1-pentacarboxylate; 1-pentanecarboxylate; butylacetate; caproate; Caproic acid methyl ester; capronate; Hexanoic acid, methyl ester; hexoate; hexylate; Methyl caproate; Methyl capronate; Methyl ester of hexanoic acid; Methyl hexoate; Methyl hexylate; Methyl n-hexanoate; Methyl n-hexoate; n-caproate; n-Caproic acid methyl ester; n-hexanoate; n-hexoate; n-hexylate; nPnCO2 anion; pentanecarboxylate; pentylformate

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