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112267-99-9 | Hexanoic acid, 2-ethyl-, 4-cyano-2,6-diiodophenyl ester
CAS No: 112267-99-9 Catalog No: AG007TY6 MDL No:
Product Description
Catalog Number:
AG007TY6
Chemical Name:
Hexanoic acid, 2-ethyl-, 4-cyano-2,6-diiodophenyl ester
CAS Number:
112267-99-9
Molecular Formula:
C15H17I2NO2
Molecular Weight:
497.1099
IUPAC Name:
(4-cyano-2,6-diiodophenyl) 2-ethylhexanoate
InChI:
InChI=1S/C15H17I2NO2/c1-3-5-6-11(4-2)15(19)20-14-12(16)7-10(9-18)8-13(14)17/h7-8,11H,3-6H2,1-2H3
InChI Key:
YFVXLMHJCHATDK-UHFFFAOYSA-N
SMILES:
CCCCC(C(=O)Oc1c(I)cc(cc1I)C#N)CC
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.935g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
497.115g/mol
Monoisotopic Mass:
496.935g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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