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898757-15-8 | 4-(5,5-Dimethyl-1,3-dioxan-2-yl)-3'-iodo-4'-methylbutyrophenone
CAS No: 898757-15-8 Catalog No: AG01EYTI MDL No:
Product Description
Catalog Number:
AG01EYTI
Chemical Name:
4-(5,5-Dimethyl-1,3-dioxan-2-yl)-3'-iodo-4'-methylbutyrophenone
CAS Number:
898757-15-8
Molecular Formula:
C17H23IO3
Molecular Weight:
402.2672
IUPAC Name:
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(3-iodo-4-methylphenyl)butan-1-one
InChI:
InChI=1S/C17H23IO3/c1-12-7-8-13(9-14(12)18)15(19)5-4-6-16-20-10-17(2,3)11-21-16/h7-9,16H,4-6,10-11H2,1-3H3
InChI Key:
FLKGBMIRIJSHDF-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(c(c1)I)C)CCCC1OCC(CO1)(C)C
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.272g/mol
Monoisotopic Mass:
402.069g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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