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Home > Nitro Compounds > 898786-36-2
898786-36-2 | 4-(5,5-DIMETHYL-1,3-DIOXAN-2-YL)-4'-NITROVALEROPHENONE
CAS No: 898786-36-2 Catalog No: AG00GYQH MDL No:
Product Description
Catalog Number:
AG00GYQH
Chemical Name:
4-(5,5-DIMETHYL-1,3-DIOXAN-2-YL)-4'-NITROVALEROPHENONE
CAS Number:
898786-36-2
Molecular Formula:
C17H23NO5
Molecular Weight:
321.3682
IUPAC Name:
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-nitrophenyl)pentan-1-one
InChI:
InChI=1S/C17H23NO5/c1-12(16-22-10-17(2,3)11-23-16)4-9-15(19)13-5-7-14(8-6-13)18(20)21/h5-8,12,16H,4,9-11H2,1-3H3
InChI Key:
KTWWZEMOHMZRHF-UHFFFAOYSA-N
SMILES:
CC(C1OCC(CO1)(C)C)CCC(=O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.158g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.373g/mol
Monoisotopic Mass:
321.158g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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