sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate

C6H12NaO4P — CID 23675934

IUPACsodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate
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/p-1
InChIKeyWYFXIDUYGWEDOI-UHFFFAOYSA-M
MW202.12 g/mol
LogP-2.85
Rot. Bonds2

About sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate

sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate (PubChem CID 23675934) has the molecular formula C6H12NaO4P and a molecular weight of 202.12 g/mol. Its IUPAC name is sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate.

Molecular Properties

Compound Namesodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate
PubChem CID23675934
Molecular FormulaC6H12NaO4P
Molecular Weight202.12 g/mol
Exact Mass202.04
IUPAC Namesodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate
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/p-1
InChIKeyWYFXIDUYGWEDOI-UHFFFAOYSA-M
XLogP-2.85
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-2.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium (3-methyl-2-oxobutyl)phosphonic acid
CID 54601833
Phosphonic acid, (3-methyl-2-oxobutyl)-
CID 155079
(3,3-Dimethyl-2-oxobutyl)phosphonic acid
CID 330855
Sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid
CID 54604521
1-Dimethylacetonylphosphonate
CID 22643610
(1-Fluoro-3,3-dimethyl-2-oxobutyl)phosphonic acid
CID 20132607
Sodium hydroxy-(3-methyl-2-oxobutyl)phosphinate
CID 23675933
[(2R)-2-fluoro-4,4-dimethyl-3-oxopentyl]phosphonic acid
CID 148380090
Sodium 3-oxobutan-2-ylphosphonic acid
CID 54601601
(4,4-Dimethyl-2-oxopentyl)phosphonic acid
CID 87751295
(3,3-Dimethyl-2-oxopentyl)phosphonic acid
CID 88650166
(3,3-Dimethyl-2-oxobutyl)-hydroxy-oxophosphanium
CID 146504079

Frequently Asked Questions

What is the IUPAC name of sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate?
The IUPAC name of sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate (CID 23675934) is sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate.
What is the SMILES notation for sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate?
The canonical SMILES for sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate is CC(C)(C)C(=O)CP(=O)([O-])O.[Na+].
What is the InChIKey of sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate?
The InChIKey is WYFXIDUYGWEDOI-UHFFFAOYSA-M. 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/p-1.
What are the key properties of sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate?
sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate has a molecular weight of 202.12 g/mol, XLogP of -2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate is sourced from PubChem (CID 23675934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).