Mrv1652305261923532D          

 10  9  0  0  0  0            999 V2000
    1.2062    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  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
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4938

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
OBETXYAYXDNJHR-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.993637297134896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144522018593806

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4938

> <NAME>
2-Ethylhexanoic acid

> <CAS>
149-57-5

> <SYNONYMS>
(+/-)-2-ETHYLHEXANOIC ACID; 2-Butylbutanoic acid; 2-Ethyl hexanoic acid; 2-Ethyl-1-hexanoic acid; 2-Ethyl-hexoic acid; 2-Ethyl-Hexonic acid; 2-Ethylcaproic acid; 2-Ethylcapronic acid; 2-Ethylhexanoate; 2-Ethylhexoic acid; 3-Heptanecarboxylic acid; alpha-Ethylcaproic acid; alpha-Ethylhexanoic acid; Butylethylacetic acid

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Natural Compound

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