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898785-58-5 | 4-(5,5-Dimethyl-1,3-dioxan-2-yl)-4'-iodobutyrophenone
CAS No: 898785-58-5 Catalog No: AG01EYXH MDL No:
Product Description
Catalog Number:
AG01EYXH
Chemical Name:
4-(5,5-Dimethyl-1,3-dioxan-2-yl)-4'-iodobutyrophenone
CAS Number:
898785-58-5
Molecular Formula:
C16H21IO3
Molecular Weight:
388.2406
IUPAC Name:
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-iodophenyl)butan-1-one
InChI:
InChI=1S/C16H21IO3/c1-16(2)10-19-15(20-11-16)5-3-4-14(18)12-6-8-13(17)9-7-12/h6-9,15H,3-5,10-11H2,1-2H3
InChI Key:
NPROKLRRPUPVBL-UHFFFAOYSA-N
SMILES:
Ic1ccc(cc1)C(=O)CCCC1OCC(CO1)(C)C
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.054g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.245g/mol
Monoisotopic Mass:
388.054g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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