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16667-35-9 | 2-Buten-1-one, 1-(hexahydro-1H-azepin-1-yl)-3-methyl-
CAS No: 16667-35-9 Catalog No: AG001WVY MDL No:
Product Description
Catalog Number:
AG001WVY
Chemical Name:
2-Buten-1-one, 1-(hexahydro-1H-azepin-1-yl)-3-methyl-
CAS Number:
16667-35-9
Molecular Formula:
C11H19NO
Molecular Weight:
181.2747
IUPAC Name:
1-(azepan-1-yl)-3-methylbut-2-en-1-one
InChI:
InChI=1S/C11H19NO/c1-10(2)9-11(13)12-7-5-3-4-6-8-12/h9H,3-8H2,1-2H3
InChI Key:
OWVQKBUPWHGXFJ-UHFFFAOYSA-N
SMILES:
O=C(N1CCCCCC1)C=C(C)C
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.147g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.279g/mol
Monoisotopic Mass:
181.147g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
20.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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