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16205-98-4 | Cyclohexanecarboxylic acid, 3-oxo-
CAS No: 16205-98-4 Catalog No: AG001SOZ MDL No:MFCD01320172
Product Description
Catalog Number:
AG001SOZ
Chemical Name:
Cyclohexanecarboxylic acid, 3-oxo-
CAS Number:
16205-98-4
Molecular Formula:
C7H10O3
Molecular Weight:
142.1525
MDL Number:
MFCD01320172
IUPAC Name:
3-oxocyclohexane-1-carboxylic acid
InChI:
InChI=1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)
InChI Key:
WATQNARHYZXAGY-UHFFFAOYSA-N
SMILES:
O=C1CCCC(C1)C(=O)O
Properties
Complexity:
162
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| (+/-)-3-Oxocyclohexanecarboxylic and -acetic acids: contrasting hydrogen-bonding patterns in two homologous keto acids. | Acta crystallographica. Section C, Crystal structure communications 20020301 |
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