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87822-26-2 | 1,3-Cyclohexanedione, 5-(2,4-dimethylphenyl)-2-(1-oxopropyl)-
CAS No: 87822-26-2 Catalog No: AG004HE4 MDL No:
Product Description
Catalog Number:
AG004HE4
Chemical Name:
1,3-Cyclohexanedione, 5-(2,4-dimethylphenyl)-2-(1-oxopropyl)-
CAS Number:
87822-26-2
Molecular Formula:
C17H20O3
Molecular Weight:
272.3389
IUPAC Name:
5-(2,4-dimethylphenyl)-2-propanoylcyclohexane-1,3-dione
InChI:
InChI=1S/C17H20O3/c1-4-14(18)17-15(19)8-12(9-16(17)20)13-6-5-10(2)7-11(13)3/h5-7,12,17H,4,8-9H2,1-3H3
InChI Key:
AJUXSAVTMBYAJD-UHFFFAOYSA-N
SMILES:
CCC(=O)C1C(=O)CC(CC1=O)c1ccc(cc1C)C
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.141g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.344g/mol
Monoisotopic Mass:
272.141g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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