aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate

C14H27AlO5 — CID 54692981

IUPACaluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCCC(C)[O-].CCC(C)[O-].CCOC(=O)/C=C(/C)[O-].[Al+3]
InChIInChI=1S/C6H10O3.2C4H9O.Al/c1-3-9-6(8)4-5(2)7;2*1-3-4(2)5;/h4,7H,3H2,1-2H3;2*4H,3H2,1-2H3;/q;2*-1;+3/p-1/b5-4-;;;
InChIKeyFNZMQCYGPHUYMI-OAWHIZORSA-M
MW302.35 g/mol
LogP-0.28
Rot. Bonds4

About aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate

aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate (PubChem CID 54692981) has the molecular formula C14H27AlO5 and a molecular weight of 302.35 g/mol. Its IUPAC name is aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namealuminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate
PubChem CID54692981
Molecular FormulaC14H27AlO5
Molecular Weight302.35 g/mol
Exact Mass302.17
IUPAC Namealuminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCCC(C)[O-].CCC(C)[O-].CCOC(=O)/C=C(/C)[O-].[Al+3]
InChIInChI=1S/C6H10O3.2C4H9O.Al/c1-3-9-6(8)4-5(2)7;2*1-3-4(2)5;/h4,7H,3H2,1-2H3;2*4H,3H2,1-2H3;/q;2*-1;+3/p-1/b5-4-;;;
InChIKeyFNZMQCYGPHUYMI-OAWHIZORSA-M
XLogP-0.28
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The IUPAC name of aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate (CID 54692981) is aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate.
What is the SMILES notation for aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The canonical SMILES for aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate is CCC(C)[O-].CCC(C)[O-].CCOC(=O)/C=C(/C)[O-].[Al+3].
What is the InChIKey of aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The InChIKey is FNZMQCYGPHUYMI-OAWHIZORSA-M. The full InChI is InChI=1S/C6H10O3.2C4H9O.Al/c1-3-9-6(8)4-5(2)7;2*1-3-4(2)5;/h4,7H,3H2,1-2H3;2*4H,3H2,1-2H3;/q;2*-1;+3/p-1/b5-4-;;;.
What are the key properties of aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate has a molecular weight of 302.35 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis(butan-2-olate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate is sourced from PubChem (CID 54692981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).