Mrv0541 02241219422D          

 19 19  0  0  0  0            999 V2000
   -5.5050    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.6012    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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031031

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+

> <INCHI_KEY>
DAVBRGLWAOXZKF-AVQMFFATSA-N

> <FORMULA>
C18H30O

> <MOLECULAR_WEIGHT>
262.4302

> <EXACT_MASS>
262.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7862398862213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.197592544666667

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.51900152261139

> <JCHEM_PKA_STRONGEST_BASIC>
-7.411764664534639

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.6661

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(5,8-Tetradecadienyl)cyclobutanone

> <CAS>
152245-81-3

$$$$