bis(praseodymium(3+));tris(propanedioate)

C9H6O12Pr2 — CID 159601608

IUPACbis(praseodymium(3+));tris(propanedioate)
SMILESO=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].[Pr+3].[Pr+3]
InChIInChI=1S/3C3H4O4.2Pr/c3*4-2(5)1-3(6)7;;/h3*1H2,(H,4,5)(H,6,7);;/q;;;2*+3/p-6
InChIKeyMLOALLBJHBIVNG-UHFFFAOYSA-H
MW587.95 g/mol
LogP-9.37
Rot. Bonds6

About bis(praseodymium(3+));tris(propanedioate)

bis(praseodymium(3+));tris(propanedioate) (PubChem CID 159601608) has the molecular formula C9H6O12Pr2 and a molecular weight of 587.95 g/mol. Its IUPAC name is bis(praseodymium(3+));tris(propanedioate).

Molecular Properties

Compound Namebis(praseodymium(3+));tris(propanedioate)
PubChem CID159601608
Molecular FormulaC9H6O12Pr2
Molecular Weight587.95 g/mol
Exact Mass587.80
IUPAC Namebis(praseodymium(3+));tris(propanedioate)
SMILESO=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].[Pr+3].[Pr+3]
InChIInChI=1S/3C3H4O4.2Pr/c3*4-2(5)1-3(6)7;;/h3*1H2,(H,4,5)(H,6,7);;/q;;;2*+3/p-6
InChIKeyMLOALLBJHBIVNG-UHFFFAOYSA-H
XLogP-9.37
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.95
LogP ≤ 5-9.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(neodymium(3+));tris(propanedioate)
CID 159312291
hydron;propanedioate
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azanium;iron(3+);bis(propanedioate)
CID 160868163
copper;propanedioate;hydrate
CID 155143676
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CID 18423363
magnesium;butane;propanedioate
CID 18427664
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CID 141132679
lithium;sodium;propanedioate;propanoic acid
CID 175224860
barium(2+);bis(3-oxobutanoate)
CID 87577047
magnesium;3-hydroxy-3-oxopropanoate;hydroxide
CID 72539803
hexakis(3-oxobutanoate);tungsten
CID 173116333

Frequently Asked Questions

What is the IUPAC name of bis(praseodymium(3+));tris(propanedioate)?
The IUPAC name of bis(praseodymium(3+));tris(propanedioate) (CID 159601608) is bis(praseodymium(3+));tris(propanedioate).
What is the SMILES notation for bis(praseodymium(3+));tris(propanedioate)?
The canonical SMILES for bis(praseodymium(3+));tris(propanedioate) is O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].[Pr+3].[Pr+3].
What is the InChIKey of bis(praseodymium(3+));tris(propanedioate)?
The InChIKey is MLOALLBJHBIVNG-UHFFFAOYSA-H. The full InChI is InChI=1S/3C3H4O4.2Pr/c3*4-2(5)1-3(6)7;;/h3*1H2,(H,4,5)(H,6,7);;/q;;;2*+3/p-6.
What are the key properties of bis(praseodymium(3+));tris(propanedioate)?
bis(praseodymium(3+));tris(propanedioate) has a molecular weight of 587.95 g/mol, XLogP of -9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(praseodymium(3+));tris(propanedioate) is sourced from PubChem (CID 159601608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).