sodium;4-hydroxy-4-oxobutanoate;trichloroalumane

C4H5AlCl3NaO4 — CID 175195215

IUPACsodium;4-hydroxy-4-oxobutanoate;trichloroalumane
SMILESCl[Al](Cl)Cl.O=C([O-])CCC(=O)O.[Na+]
InChIInChI=1S/C4H6O4.Al.3ClH.Na/c5-3(6)1-2-4(7)8;;;;;/h1-2H2,(H,5,6)(H,7,8);;3*1H;/q;+3;;;;+1/p-4
InChIKeyCTWCYHRJUAGNKK-UHFFFAOYSA-J
MW273.41 g/mol
LogP-2.71
Rot. Bonds3

About sodium;4-hydroxy-4-oxobutanoate;trichloroalumane

sodium;4-hydroxy-4-oxobutanoate;trichloroalumane (PubChem CID 175195215) has the molecular formula C4H5AlCl3NaO4 and a molecular weight of 273.41 g/mol. Its IUPAC name is sodium;4-hydroxy-4-oxobutanoate;trichloroalumane.

Molecular Properties

Compound Namesodium;4-hydroxy-4-oxobutanoate;trichloroalumane
PubChem CID175195215
Molecular FormulaC4H5AlCl3NaO4
Molecular Weight273.41 g/mol
Exact Mass271.90
IUPAC Namesodium;4-hydroxy-4-oxobutanoate;trichloroalumane
SMILESCl[Al](Cl)Cl.O=C([O-])CCC(=O)O.[Na+]
InChIInChI=1S/C4H6O4.Al.3ClH.Na/c5-3(6)1-2-4(7)8;;;;;/h1-2H2,(H,5,6)(H,7,8);;3*1H;/q;+3;;;;+1/p-4
InChIKeyCTWCYHRJUAGNKK-UHFFFAOYSA-J
XLogP-2.71
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
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disodium;butanedioic acid;hexanedioate
CID 163708561
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CID 158109252
trisodium;butanedioic acid
CID 175698490
disodium;acetic acid;butanedioate
CID 173373024
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
CID 139059168
disodium;butanedioate;methanol
CID 160588999
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CID 159559487

Frequently Asked Questions

What is the IUPAC name of sodium;4-hydroxy-4-oxobutanoate;trichloroalumane?
The IUPAC name of sodium;4-hydroxy-4-oxobutanoate;trichloroalumane (CID 175195215) is sodium;4-hydroxy-4-oxobutanoate;trichloroalumane.
What is the SMILES notation for sodium;4-hydroxy-4-oxobutanoate;trichloroalumane?
The canonical SMILES for sodium;4-hydroxy-4-oxobutanoate;trichloroalumane is Cl[Al](Cl)Cl.O=C([O-])CCC(=O)O.[Na+].
What is the InChIKey of sodium;4-hydroxy-4-oxobutanoate;trichloroalumane?
The InChIKey is CTWCYHRJUAGNKK-UHFFFAOYSA-J. The full InChI is InChI=1S/C4H6O4.Al.3ClH.Na/c5-3(6)1-2-4(7)8;;;;;/h1-2H2,(H,5,6)(H,7,8);;3*1H;/q;+3;;;;+1/p-4.
What are the key properties of sodium;4-hydroxy-4-oxobutanoate;trichloroalumane?
sodium;4-hydroxy-4-oxobutanoate;trichloroalumane has a molecular weight of 273.41 g/mol, XLogP of -2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-hydroxy-4-oxobutanoate;trichloroalumane is sourced from PubChem (CID 175195215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).