dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))

C9H8Al2O7 — CID 71586929

IUPACdialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))
SMILESCC(=O)Oc1ccccc1C(=O)O.[Al+3].[Al+3].[O-2].[O-2].[O-2]
InChIInChI=1S/C9H8O4.2Al.3O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;;/h2-5H,1H3,(H,11,12);;;;;/q;2*+3;3*-2
InChIKeyMXCPYJZDGPQDRA-UHFFFAOYSA-N
MW282.12 g/mol
LogP0.19
Rot. Bonds2

About dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))

dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-)) (PubChem CID 71586929) has the molecular formula C9H8Al2O7 and a molecular weight of 282.12 g/mol. Its IUPAC name is dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-)).

Molecular Properties

Compound Namedialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))
PubChem CID71586929
Molecular FormulaC9H8Al2O7
Molecular Weight282.12 g/mol
Exact Mass281.99
IUPAC Namedialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))
SMILESCC(=O)Oc1ccccc1C(=O)O.[Al+3].[Al+3].[O-2].[O-2].[O-2]
InChIInChI=1S/C9H8O4.2Al.3O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;;/h2-5H,1H3,(H,11,12);;;;;/q;2*+3;3*-2
InChIKeyMXCPYJZDGPQDRA-UHFFFAOYSA-N
XLogP0.19
TPSA149.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aspirin
CID 2244
Methyl Salicylate
CID 4133
Benzyl Salicylate
CID 8363
Salsalate
CID 5161
Salicylate
CID 54675850
Phenyl Salicylate
CID 8361
2-Ethylhexyl salicylate
CID 8364
Ethyl Salicylate
CID 8365
Triflusal
CID 9458
5-Methoxysalicylic Acid
CID 75787
p-tert-Butylphenyl salicylate
CID 66597
Butyl salicylate
CID 16330

Frequently Asked Questions

What is the IUPAC name of dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))?
The IUPAC name of dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-)) (CID 71586929) is dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-)).
What is the SMILES notation for dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))?
The canonical SMILES for dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-)) is CC(=O)Oc1ccccc1C(=O)O.[Al+3].[Al+3].[O-2].[O-2].[O-2].
What is the InChIKey of dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))?
The InChIKey is MXCPYJZDGPQDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.2Al.3O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;;/h2-5H,1H3,(H,11,12);;;;;/q;2*+3;3*-2.
What are the key properties of dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-))?
dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-)) has a molecular weight of 282.12 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;2-acetyloxybenzoic acid;tris(oxygen(2-)) is sourced from PubChem (CID 71586929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).