(2-methyl-3-oxobutan-2-yl)phosphonic acid

C5H11O4P — CID 22643610

IUPAC(2-methyl-3-oxobutan-2-yl)phosphonic acid
SMILESCC(=O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C5H11O4P/c1-4(6)5(2,3)10(7,8)9/h1-3H3,(H2,7,8,9)
InChIKeyXWNBQYRNWQMHHZ-UHFFFAOYSA-N
MW166.11 g/mol
LogP0.53
Rot. Bonds2

About (2-methyl-3-oxobutan-2-yl)phosphonic acid

(2-methyl-3-oxobutan-2-yl)phosphonic acid (PubChem CID 22643610) has the molecular formula C5H11O4P and a molecular weight of 166.11 g/mol. Its IUPAC name is (2-methyl-3-oxobutan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(2-methyl-3-oxobutan-2-yl)phosphonic acid
PubChem CID22643610
Molecular FormulaC5H11O4P
Molecular Weight166.11 g/mol
Exact Mass166.04
IUPAC Name(2-methyl-3-oxobutan-2-yl)phosphonic acid
SMILESCC(=O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C5H11O4P/c1-4(6)5(2,3)10(7,8)9/h1-3H3,(H2,7,8,9)
InChIKeyXWNBQYRNWQMHHZ-UHFFFAOYSA-N
XLogP0.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 50.53
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 (2-methyl-3-oxobutan-2-yl)phosphonic acid?
The IUPAC name of (2-methyl-3-oxobutan-2-yl)phosphonic acid (CID 22643610) is (2-methyl-3-oxobutan-2-yl)phosphonic acid.
What is the SMILES notation for (2-methyl-3-oxobutan-2-yl)phosphonic acid?
The canonical SMILES for (2-methyl-3-oxobutan-2-yl)phosphonic acid is CC(=O)C(C)(C)P(=O)(O)O.
What is the InChIKey of (2-methyl-3-oxobutan-2-yl)phosphonic acid?
The InChIKey is XWNBQYRNWQMHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P/c1-4(6)5(2,3)10(7,8)9/h1-3H3,(H2,7,8,9).
What are the key properties of (2-methyl-3-oxobutan-2-yl)phosphonic acid?
(2-methyl-3-oxobutan-2-yl)phosphonic acid has a molecular weight of 166.11 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxobutan-2-yl)phosphonic acid is sourced from PubChem (CID 22643610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).