aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate

C13H17AlO8 — CID 173097150

IUPACaluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/C5H8O2.2C4H6O3.Al/c1-4(6)3-5(2)7;2*1-3(5)2-4(6)7;/h3,6H,1-2H3;2*2H2,1H3,(H,6,7);/q;;;+3/p-3/b4-3-;;;
InChIKeyRYHWGECQAALJTP-FGSKAQBVSA-K
MW328.25 g/mol
LogP-3.11
Rot. Bonds5

About aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate

aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate (PubChem CID 173097150) has the molecular formula C13H17AlO8 and a molecular weight of 328.25 g/mol. Its IUPAC name is aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Namealuminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate
PubChem CID173097150
Molecular FormulaC13H17AlO8
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Namealuminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/C5H8O2.2C4H6O3.Al/c1-4(6)3-5(2)7;2*1-3(5)2-4(6)7;/h3,6H,1-2H3;2*2H2,1H3,(H,6,7);/q;;;+3/p-3/b4-3-;;;
InChIKeyRYHWGECQAALJTP-FGSKAQBVSA-K
XLogP-3.11
TPSA154.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate?
The IUPAC name of aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate (CID 173097150) is aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate.
What is the SMILES notation for aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate?
The canonical SMILES for aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate is CC(=O)/C=C(/C)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate?
The InChIKey is RYHWGECQAALJTP-FGSKAQBVSA-K. The full InChI is InChI=1S/C5H8O2.2C4H6O3.Al/c1-4(6)3-5(2)7;2*1-3(5)2-4(6)7;/h3,6H,1-2H3;2*2H2,1H3,(H,6,7);/q;;;+3/p-3/b4-3-;;;.
What are the key properties of aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate?
aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate has a molecular weight of 328.25 g/mol, XLogP of -3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate is sourced from PubChem (CID 173097150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).