Mrv1572004221604152D          

 18 18  0  0  0  0            999 V2000
    5.6346    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491    6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070    6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359    6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649    6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140    7.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938    6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9620    6.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2945    7.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083    7.0578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6814    8.4303    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
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011420

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3

> <INCHI_KEY>
NJPQAIBZIHNJDO-UHFFFAOYSA-N

> <FORMULA>
C16H31NO

> <MOLECULAR_WEIGHT>
253.43

> <EXACT_MASS>
253.240564622

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.63333645392566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-dodecylpyrrolidin-2-one

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.524515102

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3366427612937835

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
77.83619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-lauryl-2-pyrrolidone

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Lauryl-2-Pyrrolidone

> <CAS>
2687-96-9

> <SYNONYMS>
1-Dodecyl-2-pyrrolidinone; 1-dodecylpyrrolidin-2-one; N-(n-dodecyl)pyrrolidinone

$$$$