Mrv1652306031608232D          

 18 18  0  0  0  0            999 V2000
   -1.1288    5.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    4.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044577

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CN1C(=O)CCC1=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO2/c1-11(2)5-4-6-12(3)9-10-15-13(16)7-8-14(15)17/h5,9H,4,6-8,10H2,1-3H3/b12-9+

> <INCHI_KEY>
DOHHWSJQPNKWBM-FMIVXFBMSA-N

> <FORMULA>
C14H21NO2

> <MOLECULAR_WEIGHT>
235.327

> <EXACT_MASS>
235.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.98315625790368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.2511648693333335

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5532443656433745

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
70.0989

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]pyrrolidine-2,5-dione

> <CAS>
103953-71-5

$$$$