Mrv1652306031608362D          

 20 21  0  0  0  0            999 V2000
    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  6  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  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 16  1  0  0  0  0
 18 13  2  0  0  0  0
 14 19  1  1  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044820

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O/c1-3-4-14-5-7-16(8-6-14)17-11-9-15(10-12-17)13(2)18/h9-12,14,16H,3-8H2,1-2H3/t14-,16?

> <INCHI_KEY>
UWGGZNZTKLZDNU-GBANJREWSA-N

> <FORMULA>
C17H24O

> <MOLECULAR_WEIGHT>
244.378

> <EXACT_MASS>
244.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.77999290119677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.8220390040000005

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.207535438550682

> <JCHEM_PKA_STRONGEST_BASIC>
-7.381152285203841

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
76.40299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-(trans-4-propylcyclohexyl)acetophenone

> <CAS>
78531-61-0

$$$$