tetraaluminum;bis(butan-2-ol);trisilicate

C8H20Al4O14Si3 — CID 175338807

IUPACtetraaluminum;bis(butan-2-ol);trisilicate
SMILESCCC(C)O.CCC(C)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]
InChIInChI=1S/2C4H10O.4Al.3O4Si/c2*1-3-4(2)5;;;;;3*1-5(2,3)4/h2*4-5H,3H2,1-2H3;;;;;;;/q;;4*+3;3*-4
InChIKeyLKQURNIXKRGCQF-UHFFFAOYSA-N
MW532.42 g/mol
LogP-15.38
Rot. Bonds2

About tetraaluminum;bis(butan-2-ol);trisilicate

tetraaluminum;bis(butan-2-ol);trisilicate (PubChem CID 175338807) has the molecular formula C8H20Al4O14Si3 and a molecular weight of 532.42 g/mol. Its IUPAC name is tetraaluminum;bis(butan-2-ol);trisilicate.

Molecular Properties

Compound Nametetraaluminum;bis(butan-2-ol);trisilicate
PubChem CID175338807
Molecular FormulaC8H20Al4O14Si3
Molecular Weight532.42 g/mol
Exact Mass531.94
IUPAC Nametetraaluminum;bis(butan-2-ol);trisilicate
SMILESCCC(C)O.CCC(C)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]
InChIInChI=1S/2C4H10O.4Al.3O4Si/c2*1-3-4(2)5;;;;;3*1-5(2,3)4/h2*4-5H,3H2,1-2H3;;;;;;;/q;;4*+3;3*-4
InChIKeyLKQURNIXKRGCQF-UHFFFAOYSA-N
XLogP-15.38
TPSA317.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 5-15.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

aluminum butan-2-ol
CID 23623700
pentakis(butan-2-ol);molybdenum
CID 152613437
CID 157498325
CID 157498325
tris(butan-2-ol);gallane
CID 175569742
butan-2-ol;ethanol
CID 87396559
butan-2-ol;ethanol
CID 174347632
bis(butan-2-ol);carbanide;tantalum
CID 22416357
barium(2+);butan-2-ol;hydride;hydrate
CID 174746471
bis(butan-2-ol);carbanide;oxovanadium
CID 536550
butan-2-ol;but-2-ene
CID 157060914
butan-2-ol;methane;pentan-3-ol
CID 160881005
butan-2-ol;pentane
CID 87560104

Frequently Asked Questions

What is the IUPAC name of tetraaluminum;bis(butan-2-ol);trisilicate?
The IUPAC name of tetraaluminum;bis(butan-2-ol);trisilicate (CID 175338807) is tetraaluminum;bis(butan-2-ol);trisilicate.
What is the SMILES notation for tetraaluminum;bis(butan-2-ol);trisilicate?
The canonical SMILES for tetraaluminum;bis(butan-2-ol);trisilicate is CCC(C)O.CCC(C)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].
What is the InChIKey of tetraaluminum;bis(butan-2-ol);trisilicate?
The InChIKey is LKQURNIXKRGCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O.4Al.3O4Si/c2*1-3-4(2)5;;;;;3*1-5(2,3)4/h2*4-5H,3H2,1-2H3;;;;;;;/q;;4*+3;3*-4.
What are the key properties of tetraaluminum;bis(butan-2-ol);trisilicate?
tetraaluminum;bis(butan-2-ol);trisilicate has a molecular weight of 532.42 g/mol, XLogP of -15.38, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetraaluminum;bis(butan-2-ol);trisilicate is sourced from PubChem (CID 175338807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).