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89129-63-5 | [1,1'-Bicyclohexyl]-2,3',6-trione, 2'-acetyl-5',5'-dimethyl-
CAS No: 89129-63-5 Catalog No: AG003YAR MDL No:
Product Description
Catalog Number:
AG003YAR
Chemical Name:
[1,1'-Bicyclohexyl]-2,3',6-trione, 2'-acetyl-5',5'-dimethyl-
CAS Number:
89129-63-5
Molecular Formula:
C16H22O4
Molecular Weight:
278.3435
IUPAC Name:
2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C16H22O4/c1-9(17)14-10(7-16(2,3)8-13(14)20)15-11(18)5-4-6-12(15)19/h10,14-15H,4-8H2,1-3H3
InChI Key:
GBQZYIZNPUDGCB-UHFFFAOYSA-N
SMILES:
O=C1CCCC(=O)C1C1CC(C)(C)CC(=O)C1C(=O)C
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.152g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.348g/mol
Monoisotopic Mass:
278.152g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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