Diethyl prop-1-en-1-ylphosphonate

C7H15O3P — CID 2733601

IUPAC1-diethoxyphosphorylprop-1-ene
SMILESCCOP(=O)(C=CC)OCC
InChIInChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4,7H,5-6H2,1-3H3
InChIKeyVBHYLCOEVPIQKH-UHFFFAOYSA-N
MW178.17 g/mol
LogP0.90
Rot. Bonds5

About Diethyl prop-1-en-1-ylphosphonate

Diethyl prop-1-en-1-ylphosphonate (PubChem CID 2733601) has the molecular formula C7H15O3P and a molecular weight of 178.17 g/mol. Its IUPAC name is 1-diethoxyphosphorylprop-1-ene.

Molecular Properties

Compound NameDiethyl prop-1-en-1-ylphosphonate
PubChem CID2733601
Molecular FormulaC7H15O3P
Molecular Weight178.17 g/mol
Exact Mass178.08
IUPAC Name1-diethoxyphosphorylprop-1-ene
SMILESCCOP(=O)(C=CC)OCC
InChIInChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4,7H,5-6H2,1-3H3
InChIKeyVBHYLCOEVPIQKH-UHFFFAOYSA-N
XLogP0.90
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity155

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.90
H-Bond Donors ≤ 50
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 Diethyl prop-1-en-1-ylphosphonate?
The IUPAC name of Diethyl prop-1-en-1-ylphosphonate (CID 2733601) is 1-diethoxyphosphorylprop-1-ene.
What is the SMILES notation for Diethyl prop-1-en-1-ylphosphonate?
The canonical SMILES for Diethyl prop-1-en-1-ylphosphonate is CCOP(=O)(C=CC)OCC.
What is the InChIKey of Diethyl prop-1-en-1-ylphosphonate?
The InChIKey is VBHYLCOEVPIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4,7H,5-6H2,1-3H3.
What are the key properties of Diethyl prop-1-en-1-ylphosphonate?
Diethyl prop-1-en-1-ylphosphonate has a molecular weight of 178.17 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl prop-1-en-1-ylphosphonate is sourced from PubChem (CID 2733601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).