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874-61-3 | 4-Oxocyclohexanecarboxylic acid
CAS No: 874-61-3 Catalog No: AG003LY5 MDL No:MFCD00102035
Product Description
Catalog Number:
AG003LY5
Chemical Name:
4-Oxocyclohexanecarboxylic acid
CAS Number:
874-61-3
Molecular Formula:
C7H10O3
Molecular Weight:
142.1525
MDL Number:
MFCD00102035
IUPAC Name:
4-oxocyclohexane-1-carboxylic acid
InChI:
InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
InChI Key:
OWLXUYGCLDGHJJ-UHFFFAOYSA-N
SMILES:
O=C1CCC(CC1)C(=O)O
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
142.063g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
142.154g/mol
Monoisotopic Mass:
142.063g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Tetraoxane antimalarials and their reaction with Fe(II). | Journal of medicinal chemistry 20060629 |
| 4-Oxocyclohexanecarboxylic acid: hydrogen bonding in the monohydrate of a delta-keto acid. | Acta crystallographica. Section C, Crystal structure communications 20040201 |
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