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845781-51-3 | 5-(4-CHLORO-3-METHYLPHENYL)-3-METHYL-5-OXOVALERIC ACID
CAS No: 845781-51-3 Catalog No: AG0052AU MDL No:
Product Description
Catalog Number:
AG0052AU
Chemical Name:
5-(4-CHLORO-3-METHYLPHENYL)-3-METHYL-5-OXOVALERIC ACID
CAS Number:
845781-51-3
Molecular Formula:
C13H15ClO3
Molecular Weight:
254.7094
IUPAC Name:
5-(4-chloro-3-methylphenyl)-3-methyl-5-oxopentanoic acid
InChI:
InChI=1S/C13H15ClO3/c1-8(6-13(16)17)5-12(15)10-3-4-11(14)9(2)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChI Key:
RBBINHLKLWICQE-UHFFFAOYSA-N
SMILES:
CC(CC(=O)c1ccc(c(c1)C)Cl)CC(=O)O
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.071g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.71g/mol
Monoisotopic Mass:
254.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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