dibutylalumanylium;2,6-dimethylphenolate

C16H27AlO — CID 87730394

IUPACdibutylalumanylium;2,6-dimethylphenolate
SMILESCCCC[Al+]CCCC.Cc1cccc(C)c1[O-]
InChIInChI=1S/C8H10O.2C4H9.Al/c1-6-4-3-5-7(2)8(6)9;2*1-3-4-2;/h3-5,9H,1-2H3;2*1,3-4H2,2H3;/q;;;+1/p-1
InChIKeyAQGNGIKXASWVSO-UHFFFAOYSA-M
MW262.37 g/mol
LogP4.50
Rot. Bonds6

About dibutylalumanylium;2,6-dimethylphenolate

dibutylalumanylium;2,6-dimethylphenolate (PubChem CID 87730394) has the molecular formula C16H27AlO and a molecular weight of 262.37 g/mol. Its IUPAC name is dibutylalumanylium;2,6-dimethylphenolate.

Molecular Properties

Compound Namedibutylalumanylium;2,6-dimethylphenolate
PubChem CID87730394
Molecular FormulaC16H27AlO
Molecular Weight262.37 g/mol
Exact Mass262.19
IUPAC Namedibutylalumanylium;2,6-dimethylphenolate
SMILESCCCC[Al+]CCCC.Cc1cccc(C)c1[O-]
InChIInChI=1S/C8H10O.2C4H9.Al/c1-6-4-3-5-7(2)8(6)9;2*1-3-4-2;/h3-5,9H,1-2H3;2*1,3-4H2,2H3;/q;;;+1/p-1
InChIKeyAQGNGIKXASWVSO-UHFFFAOYSA-M
XLogP4.50
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutylalumanylium;2,6-dimethylphenolate?
The IUPAC name of dibutylalumanylium;2,6-dimethylphenolate (CID 87730394) is dibutylalumanylium;2,6-dimethylphenolate.
What is the SMILES notation for dibutylalumanylium;2,6-dimethylphenolate?
The canonical SMILES for dibutylalumanylium;2,6-dimethylphenolate is CCCC[Al+]CCCC.Cc1cccc(C)c1[O-].
What is the InChIKey of dibutylalumanylium;2,6-dimethylphenolate?
The InChIKey is AQGNGIKXASWVSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O.2C4H9.Al/c1-6-4-3-5-7(2)8(6)9;2*1-3-4-2;/h3-5,9H,1-2H3;2*1,3-4H2,2H3;/q;;;+1/p-1.
What are the key properties of dibutylalumanylium;2,6-dimethylphenolate?
dibutylalumanylium;2,6-dimethylphenolate has a molecular weight of 262.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylalumanylium;2,6-dimethylphenolate is sourced from PubChem (CID 87730394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).