Mrv0541 05061309502D          

 19 19  0  0  0  0            999 V2000
   -3.5169   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961   10.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   10.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   11.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031029

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h17H,2-16H2,1H3

> <INCHI_KEY>
HTZLOIBLMXPDGR-UHFFFAOYSA-N

> <FORMULA>
C18H34O

> <MOLECULAR_WEIGHT>
266.462

> <EXACT_MASS>
266.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.651502730563685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tetradecylcyclobutan-1-one

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
6.921435857999999

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.519005898987988

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4117646409786015

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.43289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tetradecylcyclobutan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Tetradecylcyclobutanone

> <CAS>
35493-47-1

$$$$