Mrv1572004191601242D          

 15 14  0  0  0  0            999 V2000
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004510

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCN=C=O)CC(C)(C)CN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2/c1-10(4-5-12-8-14)6-11(2,3)7-13-9-15/h10H,4-7H2,1-3H3

> <INCHI_KEY>
ATOUXIOKEJWULN-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O2

> <MOLECULAR_WEIGHT>
210.277

> <EXACT_MASS>
210.136827828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.249889802340988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-diisocyanato-2,2,4-trimethylhexane

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.2396885086666676

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9398961780592097

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
56.83770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-diisocyanato-2,2,4-trimethylhexane

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2,4-Trimethylhexamethylene diisocyanate

> <CAS>
16938-22-0

> <SYNONYMS>
Hexane, 1,6-diisocyanato-2,2,4-trimethyl-

$$$$