aluminum;calcium;oxalate

C2AlCaO4+3 — CID 172855033

IUPACaluminum;calcium;oxalate
SMILESO=C([O-])C(=O)[O-].[Al+3].[Ca+2]
InChIInChI=1S/C2H2O4.Al.Ca/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;+3;+2/p-2
InChIKeyYOTJXZUPUMSAEC-UHFFFAOYSA-L
MW155.08 g/mol
LogP-4.28
Rot. Bonds

About aluminum;calcium;oxalate

aluminum;calcium;oxalate (PubChem CID 172855033) has the molecular formula C2AlCaO4+3 and a molecular weight of 155.08 g/mol. Its IUPAC name is aluminum;calcium;oxalate.

Molecular Properties

Compound Namealuminum;calcium;oxalate
PubChem CID172855033
Molecular FormulaC2AlCaO4+3
Molecular Weight155.08 g/mol
Exact Mass154.92
IUPAC Namealuminum;calcium;oxalate
SMILESO=C([O-])C(=O)[O-].[Al+3].[Ca+2]
InChIInChI=1S/C2H2O4.Al.Ca/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;+3;+2/p-2
InChIKeyYOTJXZUPUMSAEC-UHFFFAOYSA-L
XLogP-4.28
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.08
LogP ≤ 5-4.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dicalcium;oxalate;oxygen(2-)
CID 172811671
calcium;zinc;oxalate
CID 174638991
iron(3+);oxalate
CID 165359506
oxalate;platinum(2+)
CID 22066175
cerium;oxalate
CID 8762
tetrapotassium;octakis(cadmium(2+));oxalate
CID 173357268
cesium oxalate
CID 53436195
oxalate;silicon(4+)
CID 19840044
diazanium;oxalate
CID 14213
oxalate;bis(ruthenium(3+))
CID 57371303
chromium(6+);oxalate
CID 138397959
oxalate;rhodium(2+)
CID 22015935

Frequently Asked Questions

What is the IUPAC name of aluminum;calcium;oxalate?
The IUPAC name of aluminum;calcium;oxalate (CID 172855033) is aluminum;calcium;oxalate.
What is the SMILES notation for aluminum;calcium;oxalate?
The canonical SMILES for aluminum;calcium;oxalate is O=C([O-])C(=O)[O-].[Al+3].[Ca+2].
What is the InChIKey of aluminum;calcium;oxalate?
The InChIKey is YOTJXZUPUMSAEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H2O4.Al.Ca/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;+3;+2/p-2.
What are the key properties of aluminum;calcium;oxalate?
aluminum;calcium;oxalate has a molecular weight of 155.08 g/mol, XLogP of -4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;calcium;oxalate is sourced from PubChem (CID 172855033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).