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833-85-2 | Benzenepentanoic acid,4-methyl-d-oxo-
CAS No: 833-85-2 Catalog No: AG0054LO MDL No:MFCD00458564
Product Description
Catalog Number:
AG0054LO
Chemical Name:
Benzenepentanoic acid,4-methyl-d-oxo-
CAS Number:
833-85-2
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
MDL Number:
MFCD00458564
IUPAC Name:
5-(4-methylphenyl)-5-oxopentanoic acid
InChI:
InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChI Key:
MCWLCBLXRSXGTF-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C)CCCC(=O)O
EC Number:
212-632-6
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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