3-oxobutylphosphonic acid

C4H9O4P — CID 15667653

IUPAC3-oxobutylphosphonic acid
SMILESCC(=O)CCP(=O)(O)O
InChIInChI=1S/C4H9O4P/c1-4(5)2-3-9(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyABKXUYUUYQOJJV-UHFFFAOYSA-N
MW152.09 g/mol
LogP0.14
Rot. Bonds3

About 3-oxobutylphosphonic acid

3-oxobutylphosphonic acid (PubChem CID 15667653) has the molecular formula C4H9O4P and a molecular weight of 152.09 g/mol. Its IUPAC name is 3-oxobutylphosphonic acid.

Molecular Properties

Compound Name3-oxobutylphosphonic acid
PubChem CID15667653
Molecular FormulaC4H9O4P
Molecular Weight152.09 g/mol
Exact Mass152.02
IUPAC Name3-oxobutylphosphonic acid
SMILESCC(=O)CCP(=O)(O)O
InChIInChI=1S/C4H9O4P/c1-4(5)2-3-9(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyABKXUYUUYQOJJV-UHFFFAOYSA-N
XLogP0.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.09
LogP ≤ 50.14
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 3-oxobutylphosphonic acid?
The IUPAC name of 3-oxobutylphosphonic acid (CID 15667653) is 3-oxobutylphosphonic acid.
What is the SMILES notation for 3-oxobutylphosphonic acid?
The canonical SMILES for 3-oxobutylphosphonic acid is CC(=O)CCP(=O)(O)O.
What is the InChIKey of 3-oxobutylphosphonic acid?
The InChIKey is ABKXUYUUYQOJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O4P/c1-4(5)2-3-9(6,7)8/h2-3H2,1H3,(H2,6,7,8).
What are the key properties of 3-oxobutylphosphonic acid?
3-oxobutylphosphonic acid has a molecular weight of 152.09 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutylphosphonic acid is sourced from PubChem (CID 15667653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).