diethyl (acetylamino)(hexyl)propanedioate(CAS No. 5463-91-2)

Details:

diethyl (acetylamino)(hexyl)propanedioate
【Iupac name】
diethyl 2-acetamido-2-hexylpropanedioate
【CAS Registry number】
5463-91-2
【Synonyms】
diethyl(acetylamino)(hexyl)propanedioate
DIETHYL 2-ACETAMIDO-2-HEXYL-PROPANEDIOATE
5463-91-2
NSC20173
AC1L5FV9
AC1Q5L1G
AR-1I4971
NSC-20173
AG-F-90260
diethyl 2-acetamido-2-hexylpropanedioate
【Molecular Formula】
C15H27NO5 (Products with the same molecular formula)
【Molecular Weight】
301.3786
【Inchi】
InChI=1/C15H27NO5/c1-5-8-9-10-11-15(16-12(4)17,13(18)20-6-2)14(19)21-7-3/h5-11H2,1-4H3,(H,16,17)
【Canonical SMILES】
CCCCCCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
【MOL File】
5463-91-2.mol
Chemical and Physical Properties
【Density】
1.042g/cm3
【Boiling Point】
398.6°C at 760 mmHg
【Refractive Index】
1.456
【Flash Point】
194.9°C
【Computed Properties】
Molecular Weight:301.37858 [g/mol]
Molecular Formula:C15H27NO5
XLogP3-AA:3
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:12
Tautomer Count:2
Exact Mass:301.188923
MonoIsotopic Mass:301.188923
Topological Polar Surface Area:81.7
Heavy Atom Count:21
Formal Charge:0
Complexity:336
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:2
Effective Rotor Count:13
Conformer Sampling RMSD:1
CID Conformer Count:115