dicesium;2,2-dimethylpropanedioate

C5H6Cs2O4 — CID 155801683

IUPACdicesium;2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)[O-])C(=O)[O-].[Cs+].[Cs+]
InChIInChI=1S/C5H8O4.2Cs/c1-5(2,3(6)7)4(8)9;;/h1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKeyNPDBRDLSCFZKLZ-UHFFFAOYSA-L
MW395.91 g/mol
LogP-8.48
Rot. Bonds2

About dicesium;2,2-dimethylpropanedioate

dicesium;2,2-dimethylpropanedioate (PubChem CID 155801683) has the molecular formula C5H6Cs2O4 and a molecular weight of 395.91 g/mol. Its IUPAC name is dicesium;2,2-dimethylpropanedioate.

Molecular Properties

Compound Namedicesium;2,2-dimethylpropanedioate
PubChem CID155801683
Molecular FormulaC5H6Cs2O4
Molecular Weight395.91 g/mol
Exact Mass395.84
IUPAC Namedicesium;2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)[O-])C(=O)[O-].[Cs+].[Cs+]
InChIInChI=1S/C5H8O4.2Cs/c1-5(2,3(6)7)4(8)9;;/h1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKeyNPDBRDLSCFZKLZ-UHFFFAOYSA-L
XLogP-8.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 5-8.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicesium;2,2-dimethylpropanedioate?
The IUPAC name of dicesium;2,2-dimethylpropanedioate (CID 155801683) is dicesium;2,2-dimethylpropanedioate.
What is the SMILES notation for dicesium;2,2-dimethylpropanedioate?
The canonical SMILES for dicesium;2,2-dimethylpropanedioate is CC(C)(C(=O)[O-])C(=O)[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;2,2-dimethylpropanedioate?
The InChIKey is NPDBRDLSCFZKLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O4.2Cs/c1-5(2,3(6)7)4(8)9;;/h1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2.
What are the key properties of dicesium;2,2-dimethylpropanedioate?
dicesium;2,2-dimethylpropanedioate has a molecular weight of 395.91 g/mol, XLogP of -8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2,2-dimethylpropanedioate is sourced from PubChem (CID 155801683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).