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88176-36-7 | 1,3-Cyclohexanedione, 5-(3-bromo-2-ethyl-4,5,6-trimethylphenyl)-
CAS No: 88176-36-7 Catalog No: AG004CII MDL No:
Product Description
Catalog Number:
AG004CII
Chemical Name:
1,3-Cyclohexanedione, 5-(3-bromo-2-ethyl-4,5,6-trimethylphenyl)-
CAS Number:
88176-36-7
Molecular Formula:
C17H21BrO2
Molecular Weight:
337.2514
IUPAC Name:
5-(3-bromo-2-ethyl-4,5,6-trimethylphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C17H21BrO2/c1-5-15-16(10(3)9(2)11(4)17(15)18)12-6-13(19)8-14(20)7-12/h12H,5-8H2,1-4H3
InChI Key:
KJPDEXMUCKDXBJ-UHFFFAOYSA-N
SMILES:
CCc1c(C2CC(=O)CC(=O)C2)c(C)c(c(c1Br)C)C
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.072g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.257g/mol
Monoisotopic Mass:
336.072g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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