4-diethoxyphosphorylbut-2-enylphosphonic acid

C8H18O6P2 — CID 141199964

IUPAC4-diethoxyphosphorylbut-2-enylphosphonic acid
SMILESCCOP(=O)(CC=CCP(=O)(O)O)OCC
InChIInChI=1S/C8H18O6P2/c1-3-13-16(12,14-4-2)8-6-5-7-15(9,10)11/h5-6H,3-4,7-8H2,1-2H3,(H2,9,10,11)
InChIKeyJRYOEAADGDLTKN-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.99
Rot. Bonds8

About 4-diethoxyphosphorylbut-2-enylphosphonic acid

4-diethoxyphosphorylbut-2-enylphosphonic acid (PubChem CID 141199964) has the molecular formula C8H18O6P2 and a molecular weight of 272.17 g/mol. Its IUPAC name is 4-diethoxyphosphorylbut-2-enylphosphonic acid.

Molecular Properties

Compound Name4-diethoxyphosphorylbut-2-enylphosphonic acid
PubChem CID141199964
Molecular FormulaC8H18O6P2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Name4-diethoxyphosphorylbut-2-enylphosphonic acid
SMILESCCOP(=O)(CC=CCP(=O)(O)O)OCC
InChIInChI=1S/C8H18O6P2/c1-3-13-16(12,14-4-2)8-6-5-7-15(9,10)11/h5-6H,3-4,7-8H2,1-2H3,(H2,9,10,11)
InChIKeyJRYOEAADGDLTKN-UHFFFAOYSA-N
XLogP1.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-diethoxyphosphorylbut-2-en-1-amine
CID 54382896
4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-4-phosphonobut-2-enyl]phosphonic acid
CID 19104465
3-diethoxyphosphorylprop-1-ene
CID 573014
[(E)-hex-2-enyl]phosphonic acid
CID 101410418
N-(2-diethoxyphosphorylethylidene)hydroxylamine
CID 71335397
tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 15660626
(Z)-1-diethoxyphosphoryl-3-fluorobut-2-ene
CID 15499028
methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
CID 19801597
4,4-diethoxybut-2-enylphosphonic acid
CID 74063343
(E)-N-cyclopropyl-4-diethoxyphosphorylbut-2-enamide
CID 134860935
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphorylbut-2-enylphosphonic acid?
The IUPAC name of 4-diethoxyphosphorylbut-2-enylphosphonic acid (CID 141199964) is 4-diethoxyphosphorylbut-2-enylphosphonic acid.
What is the SMILES notation for 4-diethoxyphosphorylbut-2-enylphosphonic acid?
The canonical SMILES for 4-diethoxyphosphorylbut-2-enylphosphonic acid is CCOP(=O)(CC=CCP(=O)(O)O)OCC.
What is the InChIKey of 4-diethoxyphosphorylbut-2-enylphosphonic acid?
The InChIKey is JRYOEAADGDLTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6P2/c1-3-13-16(12,14-4-2)8-6-5-7-15(9,10)11/h5-6H,3-4,7-8H2,1-2H3,(H2,9,10,11).
What are the key properties of 4-diethoxyphosphorylbut-2-enylphosphonic acid?
4-diethoxyphosphorylbut-2-enylphosphonic acid has a molecular weight of 272.17 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylbut-2-enylphosphonic acid is sourced from PubChem (CID 141199964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).