Mrv0541 05061310412D          

 18 18  0  0  0  0            999 V2000
   -2.1298    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    7.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    8.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    9.3060    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  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  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>
CHEM032185

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC\C=C\C=C\C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+

> <INCHI_KEY>
UAIYHWLHQSKQLW-PEGOPYGQSA-N

> <FORMULA>
C16H27NO

> <MOLECULAR_WEIGHT>
249.3917

> <EXACT_MASS>
249.209264491

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0253648018102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.160416935

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0702156834667393

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
80.0461

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-Dodecadienoic acid pyrrolidide

> <CAS>
117137-69-6

$$$$