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87993-85-9 | 1,3-Cyclohexanedione, 2-(1-oxopropyl)-5-(2,3,4-trimethylphenyl)-
CAS No: 87993-85-9 Catalog No: AG004L5K MDL No:
Product Description
Catalog Number:
AG004L5K
Chemical Name:
1,3-Cyclohexanedione, 2-(1-oxopropyl)-5-(2,3,4-trimethylphenyl)-
CAS Number:
87993-85-9
Molecular Formula:
C18H22O3
Molecular Weight:
286.3655
IUPAC Name:
2-propanoyl-5-(2,3,4-trimethylphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C18H22O3/c1-5-15(19)18-16(20)8-13(9-17(18)21)14-7-6-10(2)11(3)12(14)4/h6-7,13,18H,5,8-9H2,1-4H3
InChI Key:
GUEIWFCTOKBHRM-UHFFFAOYSA-N
SMILES:
CCC(=O)C1C(=O)CC(CC1=O)c1ccc(c(c1C)C)C
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.157g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
286.371g/mol
Monoisotopic Mass:
286.157g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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