Mrv0541 05061305452D          

 18 18  0  0  0  0            999 V2000
   -8.4875    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0585    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    1.9798    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
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025139

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3

> <INCHI_KEY>
SRIFJCOBFTWCTM-UHFFFAOYSA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.4082

> <EXACT_MASS>
254.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.094813054315935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-dodecyloxolan-2-one

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
5.534335375333333

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042552424468885

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.26089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-dodecyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Dodecyl-gamma-butyrolactone

> <CAS>
730-46-1

$$$$