sodium (3-methyl-2-oxobutyl)phosphonic acid

C5H11NaO4P+ — CID 54601833

IUPACsodium (3-methyl-2-oxobutyl)phosphonic acid
SMILESCC(C)C(=O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C5H11O4P.Na/c1-4(2)5(6)3-10(7,8)9;/h4H,3H2,1-2H3,(H2,7,8,9);/q;+1
InChIKeyRQDCGYQFQJKYMT-UHFFFAOYSA-N
MW189.10 g/mol
LogP-2.61
Rot. Bonds3

About sodium (3-methyl-2-oxobutyl)phosphonic acid

sodium (3-methyl-2-oxobutyl)phosphonic acid (PubChem CID 54601833) has the molecular formula C5H11NaO4P+ and a molecular weight of 189.10 g/mol. Its IUPAC name is sodium (3-methyl-2-oxobutyl)phosphonic acid.

Molecular Properties

Compound Namesodium (3-methyl-2-oxobutyl)phosphonic acid
PubChem CID54601833
Molecular FormulaC5H11NaO4P+
Molecular Weight189.10 g/mol
Exact Mass189.03
IUPAC Namesodium (3-methyl-2-oxobutyl)phosphonic acid
SMILESCC(C)C(=O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C5H11O4P.Na/c1-4(2)5(6)3-10(7,8)9;/h4H,3H2,1-2H3,(H2,7,8,9);/q;+1
InChIKeyRQDCGYQFQJKYMT-UHFFFAOYSA-N
XLogP-2.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl (3-methyl-2-oxobutyl)phosphonate
CID 12628547
(3-Oxobutyl)phosphonic acid
CID 15667653
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-methyl-2-oxobutyl)phosphonic acid
CID 87462670
Sodium hydroxy-(3-methyl-2-oxobutyl)phosphinate
CID 23675933
Sodium (3,3-dimethyl-2-oxobutyl)-hydroxyphosphinate
CID 23675934
Sodium 3-oxobutan-2-ylphosphonic acid
CID 54601601
3-Oxobutan-2-ylphosphonic acid
CID 330863
2-Oxobutylphosphonic acid
CID 20348398

Frequently Asked Questions

What is the IUPAC name of sodium (3-methyl-2-oxobutyl)phosphonic acid?
The IUPAC name of sodium (3-methyl-2-oxobutyl)phosphonic acid (CID 54601833) is sodium (3-methyl-2-oxobutyl)phosphonic acid.
What is the SMILES notation for sodium (3-methyl-2-oxobutyl)phosphonic acid?
The canonical SMILES for sodium (3-methyl-2-oxobutyl)phosphonic acid is CC(C)C(=O)CP(=O)(O)O.[Na+].
What is the InChIKey of sodium (3-methyl-2-oxobutyl)phosphonic acid?
The InChIKey is RQDCGYQFQJKYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P.Na/c1-4(2)5(6)3-10(7,8)9;/h4H,3H2,1-2H3,(H2,7,8,9);/q;+1.
What are the key properties of sodium (3-methyl-2-oxobutyl)phosphonic acid?
sodium (3-methyl-2-oxobutyl)phosphonic acid has a molecular weight of 189.10 g/mol, XLogP of -2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-methyl-2-oxobutyl)phosphonic acid is sourced from PubChem (CID 54601833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).