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80554-17-2 | 6-(3-METHOXYPHENOXY)-2,2-DIMETHYL-4-(1H-1,2,4-TRIAZOL-1-YL)-3-HEXANONE
CAS No: 80554-17-2 Catalog No: AG005KMD MDL No:
Product Description
Catalog Number:
AG005KMD
Chemical Name:
6-(3-METHOXYPHENOXY)-2,2-DIMETHYL-4-(1H-1,2,4-TRIAZOL-1-YL)-3-HEXANONE
CAS Number:
80554-17-2
Molecular Formula:
C17H23N3O3
Molecular Weight:
317.3828
IUPAC Name:
6-(3-methoxyphenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-one
InChI:
InChI=1S/C17H23N3O3/c1-17(2,3)16(21)15(20-12-18-11-19-20)8-9-23-14-7-5-6-13(10-14)22-4/h5-7,10-12,15H,8-9H2,1-4H3
InChI Key:
CXVCSKXJZUMUDQ-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)OCCC(C(=O)C(C)(C)C)n1cncn1
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.174g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.389g/mol
Monoisotopic Mass:
317.174g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
66.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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