sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate

C6H10NaO5P — CID 175865249

IUPACsodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate
SMILESCC(CC(=O)POCO)C(=O)[O-].[Na+]
InChIInChI=1S/C6H11O5P.Na/c1-4(6(9)10)2-5(8)12-11-3-7;/h4,7,12H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyIETNBFKBRBYDMW-UHFFFAOYSA-M
MW216.10 g/mol
LogP-4.15
Rot. Bonds6

About sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate

sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate (PubChem CID 175865249) has the molecular formula C6H10NaO5P and a molecular weight of 216.10 g/mol. Its IUPAC name is sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate
PubChem CID175865249
Molecular FormulaC6H10NaO5P
Molecular Weight216.10 g/mol
Exact Mass216.02
IUPAC Namesodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate
SMILESCC(CC(=O)POCO)C(=O)[O-].[Na+]
InChIInChI=1S/C6H11O5P.Na/c1-4(6(9)10)2-5(8)12-11-3-7;/h4,7,12H,2-3H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyIETNBFKBRBYDMW-UHFFFAOYSA-M
XLogP-4.15
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.10
LogP ≤ 5-4.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-4-oxopentanoate
CID 51382637
dipotassium;2-methylbutanedioate
CID 87067134
sodium 4-hydroxy-2-methylbutanoate
CID 23695196
3-iodo-2-methylpropanoate
CID 19426736
sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate
CID 139025589
2-methylbutanoate
CID 91073357
disodium bis(3-hydroxybutanoate)
CID 140970617
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
magnesium bis(2-methylbutanoate)
CID 88739715
bis(2-methylbutanoate);niobium(2+)
CID 18939928
sodium 3-(carbamoylamino)-2-methylpropanoate
CID 175666948
(2R)-4-azaniumyl-2-methylbutanoate
CID 6954860

Frequently Asked Questions

What is the IUPAC name of sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate?
The IUPAC name of sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate (CID 175865249) is sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate is CC(CC(=O)POCO)C(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate?
The InChIKey is IETNBFKBRBYDMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11O5P.Na/c1-4(6(9)10)2-5(8)12-11-3-7;/h4,7,12H,2-3H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate?
sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate has a molecular weight of 216.10 g/mol, XLogP of -4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 175865249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).