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100416-09-9 | 2-Cyclohexen-1-one, 2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(3-thienyl)-
CAS No: 100416-09-9 Catalog No: AG0001YA MDL No:
Product Description
Catalog Number:
AG0001YA
Chemical Name:
2-Cyclohexen-1-one, 2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(3-thienyl)-
CAS Number:
100416-09-9
Molecular Formula:
C16H21NO3S
Molecular Weight:
307.4078
IUPAC Name:
2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-thiophen-3-ylcyclohex-2-en-1-one
InChI:
InChI=1S/C16H21NO3S/c1-3-5-13(17-20-4-2)16-14(18)8-12(9-15(16)19)11-6-7-21-10-11/h6-7,10,12,18H,3-5,8-9H2,1-2H3
InChI Key:
WXEJGJWTNABPEK-UHFFFAOYSA-N
SMILES:
CCON=C(C1=C(O)CC(CC1=O)c1ccsc1)CCC
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.124g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.408g/mol
Monoisotopic Mass:
307.124g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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