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88427-40-1 | 2-Butanone, 3,3-dimethyl-1-(2-phenoxyethoxy)-1-(1H-1,2,4-triazol-1-yl)-
CAS No: 88427-40-1 Catalog No: AG004HQF MDL No:
Product Description
Catalog Number:
AG004HQF
Chemical Name:
2-Butanone, 3,3-dimethyl-1-(2-phenoxyethoxy)-1-(1H-1,2,4-triazol-1-yl)-
CAS Number:
88427-40-1
Molecular Formula:
C16H21N3O3
Molecular Weight:
303.3562
IUPAC Name:
3,3-dimethyl-1-(2-phenoxyethoxy)-1-(1,2,4-triazol-1-yl)butan-2-one
InChI:
InChI=1S/C16H21N3O3/c1-16(2,3)14(20)15(19-12-17-11-18-19)22-10-9-21-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3
InChI Key:
NGHUBBXXXSJPMJ-UHFFFAOYSA-N
SMILES:
O=C(C(C)(C)C)C(n1ncnc1)OCCOc1ccccc1
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.158g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.362g/mol
Monoisotopic Mass:
303.158g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
66.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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