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

C14H27AlO7 — CID 54692986

IUPACaluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCCOC(=O)/C=C(/C)[O-].CCOCC[O-].CCOCC[O-].[Al+3]
InChIInChI=1S/C6H10O3.2C4H9O2.Al/c1-3-9-6(8)4-5(2)7;2*1-2-6-4-3-5;/h4,7H,3H2,1-2H3;2*2-4H2,1H3;/q;2*-1;+3/p-1/b5-4-;;;
InChIKeyZWKRDYUJVMKFBE-OAWHIZORSA-M
MW334.35 g/mol
LogP-1.80
Rot. Bonds8

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

aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate (PubChem CID 54692986) has the molecular formula C14H27AlO7 and a molecular weight of 334.35 g/mol. Its IUPAC name is aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namealuminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate
PubChem CID54692986
Molecular FormulaC14H27AlO7
Molecular Weight334.35 g/mol
Exact Mass334.16
IUPAC Namealuminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCCOC(=O)/C=C(/C)[O-].CCOCC[O-].CCOCC[O-].[Al+3]
InChIInChI=1S/C6H10O3.2C4H9O2.Al/c1-3-9-6(8)4-5(2)7;2*1-2-6-4-3-5;/h4,7H,3H2,1-2H3;2*2-4H2,1H3;/q;2*-1;+3/p-1/b5-4-;;;
InChIKeyZWKRDYUJVMKFBE-OAWHIZORSA-M
XLogP-1.80
TPSA113.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The IUPAC name of aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate (CID 54692986) is aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate.
What is the SMILES notation for aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The canonical SMILES for aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate is CCOC(=O)/C=C(/C)[O-].CCOCC[O-].CCOCC[O-].[Al+3].
What is the InChIKey of aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The InChIKey is ZWKRDYUJVMKFBE-OAWHIZORSA-M. The full InChI is InChI=1S/C6H10O3.2C4H9O2.Al/c1-3-9-6(8)4-5(2)7;2*1-2-6-4-3-5;/h4,7H,3H2,1-2H3;2*2-4H2,1H3;/q;2*-1;+3/p-1/b5-4-;;;.
What are the key properties of aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate has a molecular weight of 334.35 g/mol, XLogP of -1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis(2-ethoxyethanolate);(Z)-4-ethoxy-4-oxobut-2-en-2-olate is sourced from PubChem (CID 54692986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).