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69941-36-2 | Hexane, 1-isocyanato-3-(isocyanatomethyl)-3,5,5-trimethyl-
CAS No: 69941-36-2 Catalog No: AG005H1F MDL No:
Product Description
Catalog Number:
AG005H1F
Chemical Name:
Hexane, 1-isocyanato-3-(isocyanatomethyl)-3,5,5-trimethyl-
CAS Number:
69941-36-2
Molecular Formula:
C12H20N2O2
Molecular Weight:
224.2994
IUPAC Name:
1-isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylhexane
InChI:
InChI=1S/C12H20N2O2/c1-11(2,3)7-12(4,8-14-10-16)5-6-13-9-15/h5-8H2,1-4H3
InChI Key:
JUZPKXSWFBRSFL-UHFFFAOYSA-N
SMILES:
O=C=NCCC(CC(C)(C)C)(CN=C=O)C
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.152g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.304g/mol
Monoisotopic Mass:
224.152g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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