4-diethoxyphosphorylbut-2-enoic acid

C8H15O5P — CID 5152205

IUPAC4-diethoxyphosphorylbut-2-enoic acid
SMILESCCOP(=O)(CC=CC(=O)O)OCC
InChIInChI=1S/C8H15O5P/c1-3-12-14(11,13-4-2)7-5-6-8(9)10/h5-6H,3-4,7H2,1-2H3,(H,9,10)
InChIKeyDUOCVKUEFFJUAV-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.89
Rot. Bonds7

About 4-diethoxyphosphorylbut-2-enoic acid

4-diethoxyphosphorylbut-2-enoic acid (PubChem CID 5152205) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is 4-diethoxyphosphorylbut-2-enoic acid.

Molecular Properties

Compound Name4-diethoxyphosphorylbut-2-enoic acid
PubChem CID5152205
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Name4-diethoxyphosphorylbut-2-enoic acid
SMILESCCOP(=O)(CC=CC(=O)O)OCC
InChIInChI=1S/C8H15O5P/c1-3-12-14(11,13-4-2)7-5-6-8(9)10/h5-6H,3-4,7H2,1-2H3,(H,9,10)
InChIKeyDUOCVKUEFFJUAV-UHFFFAOYSA-N
XLogP1.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-diethoxyphosphorylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphorylbut-2-enoic acid?
The IUPAC name of 4-diethoxyphosphorylbut-2-enoic acid (CID 5152205) is 4-diethoxyphosphorylbut-2-enoic acid.
What is the SMILES notation for 4-diethoxyphosphorylbut-2-enoic acid?
The canonical SMILES for 4-diethoxyphosphorylbut-2-enoic acid is CCOP(=O)(CC=CC(=O)O)OCC.
What is the InChIKey of 4-diethoxyphosphorylbut-2-enoic acid?
The InChIKey is DUOCVKUEFFJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-3-12-14(11,13-4-2)7-5-6-8(9)10/h5-6H,3-4,7H2,1-2H3,(H,9,10).
What are the key properties of 4-diethoxyphosphorylbut-2-enoic acid?
4-diethoxyphosphorylbut-2-enoic acid has a molecular weight of 222.18 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylbut-2-enoic acid is sourced from PubChem (CID 5152205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).