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898757-17-0 | 5-(5,5-DIMETHYL-1,3-DIOXAN-2-YL)-3'-IODO-4'-METHYLVALEROPHENONE
CAS No: 898757-17-0 Catalog No: AG006OES MDL No:
Product Description
Catalog Number:
AG006OES
Chemical Name:
5-(5,5-DIMETHYL-1,3-DIOXAN-2-YL)-3'-IODO-4'-METHYLVALEROPHENONE
CAS Number:
898757-17-0
Molecular Formula:
C18H25IO3
Molecular Weight:
416.2938
IUPAC Name:
5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(3-iodo-4-methylphenyl)pentan-1-one
InChI:
InChI=1S/C18H25IO3/c1-13-8-9-14(10-15(13)19)16(20)6-4-5-7-17-21-11-18(2,3)12-22-17/h8-10,17H,4-7,11-12H2,1-3H3
InChI Key:
CINSFWVMFRFIOM-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(c(c1)I)C)CCCCC1OCC(CO1)(C)C
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.085g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.299g/mol
Monoisotopic Mass:
416.085g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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