Mrv1652306031608442D          

 22 23  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 H   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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  6  1  6  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 16 21  1  1  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044987

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CCCCC)CCC([H])(CC1)C1=CC=C(C=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O/c1-3-4-5-6-16-7-9-18(10-8-16)19-13-11-17(12-14-19)15(2)20/h11-14,16,18H,3-10H2,1-2H3/t16-,18?

> <INCHI_KEY>
ALIWXHRFAQHUSM-KCKOCUFDSA-N

> <FORMULA>
C19H28O

> <MOLECULAR_WEIGHT>
272.432

> <EXACT_MASS>
272.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.075207031897406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-pentylcyclohexyl)phenyl]ethan-1-one

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
5.711176334000001

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.207535438537473

> <JCHEM_PKA_STRONGEST_BASIC>
-7.381152285204729

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.60499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(4-pentylcyclohexyl)phenyl]ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(4-(trans-4-pentylcyclohexyl)phenyl)ethanone

> <CAS>
78531-59-6

$$$$