sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid

C6H13NaO4P+ — CID 54604521

IUPACsodium (3,3-dimethyl-2-oxobutyl)phosphonic acid
SMILESCC(C)(C)C(=O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C6H13O4P.Na/c1-6(2,3)5(7)4-11(8,9)10;/h4H2,1-3H3,(H2,8,9,10);/q;+1
InChIKeyWYFXIDUYGWEDOI-UHFFFAOYSA-N
MW203.13 g/mol
LogP-2.22
Rot. Bonds2

About sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid

sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid (PubChem CID 54604521) has the molecular formula C6H13NaO4P+ and a molecular weight of 203.13 g/mol. Its IUPAC name is sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid.

Molecular Properties

Compound Namesodium (3,3-dimethyl-2-oxobutyl)phosphonic acid
PubChem CID54604521
Molecular FormulaC6H13NaO4P+
Molecular Weight203.13 g/mol
Exact Mass203.04
IUPAC Namesodium (3,3-dimethyl-2-oxobutyl)phosphonic acid
SMILESCC(C)(C)C(=O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C6H13O4P.Na/c1-6(2,3)5(7)4-11(8,9)10;/h4H2,1-3H3,(H2,8,9,10);/q;+1
InChIKeyWYFXIDUYGWEDOI-UHFFFAOYSA-N
XLogP-2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid?
The IUPAC name of sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid (CID 54604521) is sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid.
What is the SMILES notation for sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid?
The canonical SMILES for sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid is CC(C)(C)C(=O)CP(=O)(O)O.[Na+].
What is the InChIKey of sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid?
The InChIKey is WYFXIDUYGWEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P.Na/c1-6(2,3)5(7)4-11(8,9)10;/h4H2,1-3H3,(H2,8,9,10);/q;+1.
What are the key properties of sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid?
sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid has a molecular weight of 203.13 g/mol, XLogP of -2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid is sourced from PubChem (CID 54604521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).