Mrv1652306031606372D          

 15 15  0  0  0  0            999 V2000
    3.1381    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043129

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CC)CC1(CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,14,15)

> <INCHI_KEY>
XRKJBJLXKLOLKS-UHFFFAOYSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.333

> <EXACT_MASS>
212.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.150496569649818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-ethylbutyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.511464561666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.064217535459816

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
61.2995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-ethylbutyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid

> <CAS>
381209-09-2

$$$$