Mrv1652306031608442D          

 21 22  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  6  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  1  1  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044990

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O/c1-3-4-5-15-6-8-17(9-7-15)18-12-10-16(11-13-18)14(2)19/h10-13,15,17H,3-9H2,1-2H3/t15-,17?

> <INCHI_KEY>
JSSOGWPPKQYPSP-POXFLZKWSA-N

> <FORMULA>
C18H26O

> <MOLECULAR_WEIGHT>
258.405

> <EXACT_MASS>
258.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.903145251672726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
5.266607669000001

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.207535438537498

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3811522852047275

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
81.00399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
83626-30-6

$$$$