Mrv0541 02241204362D          

 15 14  0  0  0  0            999 V2000
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1706

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

> <INCHI_KEY>
RPQUGMLCZLGZTG-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2

> <MOLECULAR_WEIGHT>
209.2848

> <EXACT_MASS>
209.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.577769446537694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.8262069783333326

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189058682790053

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
59.39170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dermabond

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1706

> <NAME>
Octyl cyanoacrylate

> <CAS>
6701-17-3

> <SYNONYMS>
2-Propenoic acid, 2-cyano-, octyl ester; Ocrilat; Ocrilate; Ocrylate; Octyl (2-cyanacylat); Octyl 2-cyanoacrylate; Octyl cyanoacrylic acid; Octyl-2-cyanoacrylate

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Industrial/Workplace Toxin; Synthetic Compound

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