aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate

C6H7AlO11S — CID 88670919

IUPACaluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])[O-].[Al+3]
InChIInChI=1S/C6H8O7.Al.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;(H2,1,2,3,4)/q;+3;/p-3
InChIKeyOGHFIPRYABQSDK-UHFFFAOYSA-K
MW314.16 g/mol
LogP-4.30
Rot. Bonds5

About aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate

aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate (PubChem CID 88670919) has the molecular formula C6H7AlO11S and a molecular weight of 314.16 g/mol. Its IUPAC name is aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate.

Molecular Properties

Compound Namealuminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate
PubChem CID88670919
Molecular FormulaC6H7AlO11S
Molecular Weight314.16 g/mol
Exact Mass313.95
IUPAC Namealuminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])[O-].[Al+3]
InChIInChI=1S/C6H8O7.Al.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;(H2,1,2,3,4)/q;+3;/p-3
InChIKeyOGHFIPRYABQSDK-UHFFFAOYSA-K
XLogP-4.30
TPSA215.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 5-4.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
CID 157407600
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347

Frequently Asked Questions

What is the IUPAC name of aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate?
The IUPAC name of aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate (CID 88670919) is aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate.
What is the SMILES notation for aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate?
The canonical SMILES for aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate is O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])[O-].[Al+3].
What is the InChIKey of aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate?
The InChIKey is OGHFIPRYABQSDK-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.Al.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;(H2,1,2,3,4)/q;+3;/p-3.
What are the key properties of aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate?
aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate has a molecular weight of 314.16 g/mol, XLogP of -4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate is sourced from PubChem (CID 88670919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).