sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate

C7H9NaO7 — CID 88775673

IUPACsodium 4-(2-carboxyethylperoxy)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)OOCCC(=O)O.[Na+]
InChIInChI=1S/C7H10O7.Na/c8-5(9)1-2-7(12)14-13-4-3-6(10)11;/h1-4H2,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyZUCRPFCQEGUBFN-UHFFFAOYSA-M
MW228.13 g/mol
LogP-4.53
Rot. Bonds7

About sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate

sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate (PubChem CID 88775673) has the molecular formula C7H9NaO7 and a molecular weight of 228.13 g/mol. Its IUPAC name is sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-(2-carboxyethylperoxy)-4-oxobutanoate
PubChem CID88775673
Molecular FormulaC7H9NaO7
Molecular Weight228.13 g/mol
Exact Mass228.02
IUPAC Namesodium 4-(2-carboxyethylperoxy)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)OOCCC(=O)O.[Na+]
InChIInChI=1S/C7H10O7.Na/c8-5(9)1-2-7(12)14-13-4-3-6(10)11;/h1-4H2,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyZUCRPFCQEGUBFN-UHFFFAOYSA-M
XLogP-4.53
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 5-4.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)
CID 160721493
4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid
CID 87071553
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
dipotassium;butanedioate;butanedioic acid;hydrate
CID 174286675
sodium;4-hydroxy-4-oxobutanoate;trichloroalumane
CID 175195215
potassium 4-(carboxymethoxy)-4-oxobutanoate
CID 88795342
disodium;butanedioic acid;hexanedioate
CID 163708561
sodium;4-oxopentanoate;4-oxopentanoic acid
CID 159759335
sodium 6-carboxyperoxy-6-oxohexanoate
CID 139916602
disodium;acetic acid;butanedioate
CID 173373024

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate?
The IUPAC name of sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate (CID 88775673) is sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate.
What is the SMILES notation for sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate?
The canonical SMILES for sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate is O=C([O-])CCC(=O)OOCCC(=O)O.[Na+].
What is the InChIKey of sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate?
The InChIKey is ZUCRPFCQEGUBFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O7.Na/c8-5(9)1-2-7(12)14-13-4-3-6(10)11;/h1-4H2,(H,8,9)(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate?
sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate has a molecular weight of 228.13 g/mol, XLogP of -4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate is sourced from PubChem (CID 88775673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).