octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate

C13H2K8O16 — CID 101297860

IUPACoctapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate
SMILESO=C([O-])C1C(C(=O)[O-])(C(=O)[O-])C(C(=O)[O-])C(C(=O)[O-])(C(=O)[O-])C1(C(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C13H10O16.8K/c14-3(15)1-11(5(18)19,6(20)21)2(4(16)17)13(9(26)27,10(28)29)12(1,7(22)23)8(24)25;;;;;;;;/h1-2H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29);;;;;;;;/q;8*+1/p-8
InChIKeyTXDOKMVUHFVESR-UHFFFAOYSA-F
MW726.93 g/mol
LogP-37.78
Rot. Bonds8

About octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate

octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate (PubChem CID 101297860) has the molecular formula C13H2K8O16 and a molecular weight of 726.93 g/mol. Its IUPAC name is octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate.

Molecular Properties

Compound Nameoctapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate
PubChem CID101297860
Molecular FormulaC13H2K8O16
Molecular Weight726.93 g/mol
Exact Mass725.64
IUPAC Nameoctapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate
SMILESO=C([O-])C1C(C(=O)[O-])(C(=O)[O-])C(C(=O)[O-])C(C(=O)[O-])(C(=O)[O-])C1(C(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C13H10O16.8K/c14-3(15)1-11(5(18)19,6(20)21)2(4(16)17)13(9(26)27,10(28)29)12(1,7(22)23)8(24)25;;;;;;;;/h1-2H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29);;;;;;;;/q;8*+1/p-8
InChIKeyTXDOKMVUHFVESR-UHFFFAOYSA-F
XLogP-37.78
TPSA321.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 5-37.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

heptapotassium;cyclopentane-1,1,2,3,3,4,5-heptacarboxylate
CID 101297849
oxalate;rhodium(2+)
CID 22015935
hexapotassium;cyclopentane-1,1,2,2,3,4-hexacarboxylate
CID 101297816
(1R,8R)-bicyclo[6.1.0]nonane-9,9-dicarboxylate
CID 7057615
tetraazanium oxalate
CID 22167731
cerium;oxalate
CID 8762
dipotassium;phosphane;carbonate
CID 161306374
tetrapotassium;octakis(cadmium(2+));oxalate
CID 173357268
potassium;gadolinium(3+);dicarbonate
CID 15348000
oxalate;platinum(2+)
CID 22066175
cesium oxalate
CID 53436195
oxalate;bis(ruthenium(3+))
CID 57371303

Frequently Asked Questions

What is the IUPAC name of octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate?
The IUPAC name of octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate (CID 101297860) is octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate.
What is the SMILES notation for octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate?
The canonical SMILES for octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate is O=C([O-])C1C(C(=O)[O-])(C(=O)[O-])C(C(=O)[O-])C(C(=O)[O-])(C(=O)[O-])C1(C(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate?
The InChIKey is TXDOKMVUHFVESR-UHFFFAOYSA-F. The full InChI is InChI=1S/C13H10O16.8K/c14-3(15)1-11(5(18)19,6(20)21)2(4(16)17)13(9(26)27,10(28)29)12(1,7(22)23)8(24)25;;;;;;;;/h1-2H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29);;;;;;;;/q;8*+1/p-8.
What are the key properties of octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate?
octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate has a molecular weight of 726.93 g/mol, XLogP of -37.78, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octapotassium;cyclopentane-1,1,2,2,3,4,4,5-octacarboxylate is sourced from PubChem (CID 101297860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).