propoxycarbonylphosphonic acid

C4H9O5P — CID 512085

IUPACpropoxycarbonylphosphonic acid
SMILESCCCOC(=O)P(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-2-3-9-4(5)10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyQXLUOTROEJRSDG-UHFFFAOYSA-N
MW168.08 g/mol
LogP0.71
Rot. Bonds3

About propoxycarbonylphosphonic acid

propoxycarbonylphosphonic acid (PubChem CID 512085) has the molecular formula C4H9O5P and a molecular weight of 168.08 g/mol. Its IUPAC name is propoxycarbonylphosphonic acid.

Molecular Properties

Compound Namepropoxycarbonylphosphonic acid
PubChem CID512085
Molecular FormulaC4H9O5P
Molecular Weight168.08 g/mol
Exact Mass168.02
IUPAC Namepropoxycarbonylphosphonic acid
SMILESCCCOC(=O)P(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-2-3-9-4(5)10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyQXLUOTROEJRSDG-UHFFFAOYSA-N
XLogP0.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propoxycarbonylphosphonic acid?
The IUPAC name of propoxycarbonylphosphonic acid (CID 512085) is propoxycarbonylphosphonic acid.
What is the SMILES notation for propoxycarbonylphosphonic acid?
The canonical SMILES for propoxycarbonylphosphonic acid is CCCOC(=O)P(=O)(O)O.
What is the InChIKey of propoxycarbonylphosphonic acid?
The InChIKey is QXLUOTROEJRSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P/c1-2-3-9-4(5)10(6,7)8/h2-3H2,1H3,(H2,6,7,8).
What are the key properties of propoxycarbonylphosphonic acid?
propoxycarbonylphosphonic acid has a molecular weight of 168.08 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propoxycarbonylphosphonic acid is sourced from PubChem (CID 512085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).