Mrv0541 02241209212D          

 17 17  0  0  0  0            999 V2000
   -4.7900    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031050

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3

> <INCHI_KEY>
VVKRFZDUZMLMQM-UHFFFAOYSA-N

> <FORMULA>
C16H30O

> <MOLECULAR_WEIGHT>
238.4088

> <EXACT_MASS>
238.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.337310509874655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-dodecylcyclobutan-1-one

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.032298528

> <ALOGPS_LOGS>
-6.13

> <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>
74.23089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-dodecylcyclobutan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(±)-2-Dodecylcyclobutanone

$$$$