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100612-50-8 | 1,3-Butanedione, 1-(4-methoxyphenyl)-2,2-dimethyl-
CAS No: 100612-50-8 Catalog No: AG0002I7 MDL No:
Product Description
Catalog Number:
AG0002I7
Chemical Name:
1,3-Butanedione, 1-(4-methoxyphenyl)-2,2-dimethyl-
CAS Number:
100612-50-8
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
IUPAC Name:
1-(4-methoxyphenyl)-2,2-dimethylbutane-1,3-dione
InChI:
InChI=1S/C13H16O3/c1-9(14)13(2,3)12(15)10-5-7-11(16-4)8-6-10/h5-8H,1-4H3
InChI Key:
DFEUKLAQUXACEA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)C(C(=O)C)(C)C
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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