aluminum;3-carboxy-3-hydroxypentanedioate;chloride

C6H6AlClO7 — CID 88516210

IUPACaluminum;3-carboxy-3-hydroxypentanedioate;chloride
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Al+3].[Cl-]
InChIInChI=1S/C6H8O7.Al.ClH/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H/q;+3;/p-3
InChIKeyVHHNTSRORUSONM-UHFFFAOYSA-K
MW252.54 g/mol
LogP-7.29
Rot. Bonds5

About aluminum;3-carboxy-3-hydroxypentanedioate;chloride

aluminum;3-carboxy-3-hydroxypentanedioate;chloride (PubChem CID 88516210) has the molecular formula C6H6AlClO7 and a molecular weight of 252.54 g/mol. Its IUPAC name is aluminum;3-carboxy-3-hydroxypentanedioate;chloride.

Molecular Properties

Compound Namealuminum;3-carboxy-3-hydroxypentanedioate;chloride
PubChem CID88516210
Molecular FormulaC6H6AlClO7
Molecular Weight252.54 g/mol
Exact Mass251.96
IUPAC Namealuminum;3-carboxy-3-hydroxypentanedioate;chloride
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Al+3].[Cl-]
InChIInChI=1S/C6H8O7.Al.ClH/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H/q;+3;/p-3
InChIKeyVHHNTSRORUSONM-UHFFFAOYSA-K
XLogP-7.29
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.54
LogP ≤ 5-7.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330
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
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399

Frequently Asked Questions

What is the IUPAC name of aluminum;3-carboxy-3-hydroxypentanedioate;chloride?
The IUPAC name of aluminum;3-carboxy-3-hydroxypentanedioate;chloride (CID 88516210) is aluminum;3-carboxy-3-hydroxypentanedioate;chloride.
What is the SMILES notation for aluminum;3-carboxy-3-hydroxypentanedioate;chloride?
The canonical SMILES for aluminum;3-carboxy-3-hydroxypentanedioate;chloride is O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Al+3].[Cl-].
What is the InChIKey of aluminum;3-carboxy-3-hydroxypentanedioate;chloride?
The InChIKey is VHHNTSRORUSONM-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.Al.ClH/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H/q;+3;/p-3.
What are the key properties of aluminum;3-carboxy-3-hydroxypentanedioate;chloride?
aluminum;3-carboxy-3-hydroxypentanedioate;chloride has a molecular weight of 252.54 g/mol, XLogP of -7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;3-carboxy-3-hydroxypentanedioate;chloride is sourced from PubChem (CID 88516210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).