sodium 3-oxobutan-2-ylphosphonic acid

C4H9NaO4P+ — CID 54601601

IUPACsodium 3-oxobutan-2-ylphosphonic acid
SMILESCC(=O)C(C)P(=O)(O)O.[Na+]
InChIInChI=1S/C4H9O4P.Na/c1-3(5)4(2)9(6,7)8;/h4H,1-2H3,(H2,6,7,8);/q;+1
InChIKeyNFWZPONUIAHHQS-UHFFFAOYSA-N
MW175.08 g/mol
LogP-2.85
Rot. Bonds2

About sodium 3-oxobutan-2-ylphosphonic acid

sodium 3-oxobutan-2-ylphosphonic acid (PubChem CID 54601601) has the molecular formula C4H9NaO4P+ and a molecular weight of 175.08 g/mol. Its IUPAC name is sodium 3-oxobutan-2-ylphosphonic acid.

Molecular Properties

Compound Namesodium 3-oxobutan-2-ylphosphonic acid
PubChem CID54601601
Molecular FormulaC4H9NaO4P+
Molecular Weight175.08 g/mol
Exact Mass175.01
IUPAC Namesodium 3-oxobutan-2-ylphosphonic acid
SMILESCC(=O)C(C)P(=O)(O)O.[Na+]
InChIInChI=1S/C4H9O4P.Na/c1-3(5)4(2)9(6,7)8;/h4H,1-2H3,(H2,6,7,8);/q;+1
InChIKeyNFWZPONUIAHHQS-UHFFFAOYSA-N
XLogP-2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.08
LogP ≤ 5-2.85
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

Phosphonic acid, (2-oxobutyl)-, dimethyl ester
CID 10856066
(2-Oxopropyl)phosphonic Acid
CID 425760
(2-Oxo-4-phosphonobutyl)phosphonic acid
CID 44358912
Sodium (3-methyl-2-oxobutyl)phosphonic acid
CID 54601833
(3-Oxobutyl)phosphonic acid
CID 15667653
Phosphonic acid, (3-methyl-2-oxobutyl)-
CID 155079
Sodium (3,3-dimethyl-2-oxobutyl)phosphonic acid
CID 54604521
Methylphosphonoacetone
CID 316550
Phosphonic acid, (1-methyl-2-oxopropyl)-, dimethyl ester
CID 11073986
1-Dimethylacetonylphosphonate
CID 22643610
Trihydroxy(2-oxobutyl)phosphanium
CID 88999678
Methyl(3-oxobutyl)phosphinic acid
CID 303550

Frequently Asked Questions

What is the IUPAC name of sodium 3-oxobutan-2-ylphosphonic acid?
The IUPAC name of sodium 3-oxobutan-2-ylphosphonic acid (CID 54601601) is sodium 3-oxobutan-2-ylphosphonic acid.
What is the SMILES notation for sodium 3-oxobutan-2-ylphosphonic acid?
The canonical SMILES for sodium 3-oxobutan-2-ylphosphonic acid is CC(=O)C(C)P(=O)(O)O.[Na+].
What is the InChIKey of sodium 3-oxobutan-2-ylphosphonic acid?
The InChIKey is NFWZPONUIAHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O4P.Na/c1-3(5)4(2)9(6,7)8;/h4H,1-2H3,(H2,6,7,8);/q;+1.
What are the key properties of sodium 3-oxobutan-2-ylphosphonic acid?
sodium 3-oxobutan-2-ylphosphonic acid has a molecular weight of 175.08 g/mol, XLogP of -2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxobutan-2-ylphosphonic acid is sourced from PubChem (CID 54601601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).