CAS 98-78-2 | 3-Oxocyclopentanecarboxylic Acid | CAS Number 98-78-2

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98-78-2 | 3-Oxocyclopentanecarboxylic Acid

CAS No: 98-78-2 Catalog No: AG0033RY MDL No:MFCD01320173

Product Description

Catalog Number:

AG0033RY

Chemical Name:

3-Oxocyclopentanecarboxylic Acid

CAS Number:

98-78-2

Molecular Formula:

C6H8O3

Molecular Weight:

128.1259

MDL Number:

MFCD01320173

IUPAC Name:

3-oxocyclopentane-1-carboxylic acid

InChI:

InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)

InChI Key:

RDSNBKRWKBMPOP-UHFFFAOYSA-N

SMILES:

O=C1CCC(C1)C(=O)O

NSC Number:

19869

Properties

Complexity:

150

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

128.047g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

128.127g/mol

Monoisotopic Mass:

128.047g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

54.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.4

Literature

Title	Journal
3-Oxocyclo-butane-carboxylic acid: hydrogen bonding in a small-ring γ-keto acid.	Acta crystallographica. Section E, Structure reports online 20090301
Modifications of the pyroglutamic acid and histidine residues in thyrotropin-releasing hormone (TRH) yield analogs with selectivity for TRH receptor type 2 over type 1.	Bioorganic & medicinal chemistry 20070101
(+/-)-3-Oxocyclopentanecarboxylic acid: The smallest keto acid known to aggregate by catemeric hydrogen bonding.	Acta crystallographica. Section C, Crystal structure communications 20061201