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88008-05-3 | 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl-3-(2-oxo-2-phenylethyl)-
CAS No: 88008-05-3 Catalog No: AG004KHQ MDL No:
Product Description
Catalog Number:
AG004KHQ
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl-3-(2-oxo-2-phenylethyl)-
CAS Number:
88008-05-3
Molecular Formula:
C16H14O3
Molecular Weight:
254.2806
IUPAC Name:
2,5-dimethyl-3-phenacylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C16H14O3/c1-10-8-14(17)11(2)13(16(10)19)9-15(18)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChI Key:
YRFQJZQCNSQEMU-UHFFFAOYSA-N
SMILES:
CC1=CC(=O)C(=C(C1=O)CC(=O)c1ccccc1)C
Properties
Complexity:
488
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.094g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.285g/mol
Monoisotopic Mass:
254.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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