aluminum tris(oxirane-2-carboxylate)

C9H9AlO9 — CID 175868162

IUPACaluminum tris(oxirane-2-carboxylate)
SMILESO=C([O-])C1CO1.O=C([O-])C1CO1.O=C([O-])C1CO1.[Al+3]
InChIInChI=1S/3C3H4O3.Al/c3*4-3(5)2-1-6-2;/h3*2H,1H2,(H,4,5);/q;;;+3/p-3
InChIKeyFRBQDUGPYRUMEE-UHFFFAOYSA-K
MW288.14 g/mol
LogP-5.98
Rot. Bonds3

About aluminum tris(oxirane-2-carboxylate)

aluminum tris(oxirane-2-carboxylate) (PubChem CID 175868162) has the molecular formula C9H9AlO9 and a molecular weight of 288.14 g/mol. Its IUPAC name is aluminum tris(oxirane-2-carboxylate).

Molecular Properties

Compound Namealuminum tris(oxirane-2-carboxylate)
PubChem CID175868162
Molecular FormulaC9H9AlO9
Molecular Weight288.14 g/mol
Exact Mass288.01
IUPAC Namealuminum tris(oxirane-2-carboxylate)
SMILESO=C([O-])C1CO1.O=C([O-])C1CO1.O=C([O-])C1CO1.[Al+3]
InChIInChI=1S/3C3H4O3.Al/c3*4-3(5)2-1-6-2;/h3*2H,1H2,(H,4,5);/q;;;+3/p-3
InChIKeyFRBQDUGPYRUMEE-UHFFFAOYSA-K
XLogP-5.98
TPSA157.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 5-5.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(oxirane-2-carboxylate)?
The IUPAC name of aluminum tris(oxirane-2-carboxylate) (CID 175868162) is aluminum tris(oxirane-2-carboxylate).
What is the SMILES notation for aluminum tris(oxirane-2-carboxylate)?
The canonical SMILES for aluminum tris(oxirane-2-carboxylate) is O=C([O-])C1CO1.O=C([O-])C1CO1.O=C([O-])C1CO1.[Al+3].
What is the InChIKey of aluminum tris(oxirane-2-carboxylate)?
The InChIKey is FRBQDUGPYRUMEE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H4O3.Al/c3*4-3(5)2-1-6-2;/h3*2H,1H2,(H,4,5);/q;;;+3/p-3.
What are the key properties of aluminum tris(oxirane-2-carboxylate)?
aluminum tris(oxirane-2-carboxylate) has a molecular weight of 288.14 g/mol, XLogP of -5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(oxirane-2-carboxylate) is sourced from PubChem (CID 175868162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).