aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride

C12H16AlCl3O2 — CID 158459499

IUPACaluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride
SMILESCc1cc(O)c(C(C)(C)C)cc1C=O.[Al+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C12H16O2.Al.3ClH/c1-8-5-11(14)10(12(2,3)4)6-9(8)7-13;;;;/h5-7,14H,1-4H3;;3*1H/q;+3;;;/p-3
InChIKeyHEZJOZUYTWJBKN-UHFFFAOYSA-K
MW325.60 g/mol
LogP-6.56
Rot. Bonds1

About aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride

aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride (PubChem CID 158459499) has the molecular formula C12H16AlCl3O2 and a molecular weight of 325.60 g/mol. Its IUPAC name is aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride.

Molecular Properties

Compound Namealuminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride
PubChem CID158459499
Molecular FormulaC12H16AlCl3O2
Molecular Weight325.60 g/mol
Exact Mass324.00
IUPAC Namealuminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride
SMILESCc1cc(O)c(C(C)(C)C)cc1C=O.[Al+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C12H16O2.Al.3ClH/c1-8-5-11(14)10(12(2,3)4)6-9(8)7-13;;;;/h5-7,14H,1-4H3;;3*1H/q;+3;;;/p-3
InChIKeyHEZJOZUYTWJBKN-UHFFFAOYSA-K
XLogP-6.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.60
LogP ≤ 5-6.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride?
The IUPAC name of aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride (CID 158459499) is aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride.
What is the SMILES notation for aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride?
The canonical SMILES for aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride is Cc1cc(O)c(C(C)(C)C)cc1C=O.[Al+3].[Cl-].[Cl-].[Cl-].
What is the InChIKey of aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride?
The InChIKey is HEZJOZUYTWJBKN-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H16O2.Al.3ClH/c1-8-5-11(14)10(12(2,3)4)6-9(8)7-13;;;;/h5-7,14H,1-4H3;;3*1H/q;+3;;;/p-3.
What are the key properties of aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride?
aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride has a molecular weight of 325.60 g/mol, XLogP of -6.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride is sourced from PubChem (CID 158459499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).