2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid

C8H15O6P — CID 15410810

IUPAC2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid
SMILESC=C(COCCP(=O)(O)O)C(=O)OCC
InChIInChI=1S/C8H15O6P/c1-3-14-8(9)7(2)6-13-4-5-15(10,11)12/h2-6H2,1H3,(H2,10,11,12)
InChIKeyXNRWLWYNGROTLU-UHFFFAOYSA-N
MW238.18 g/mol
LogP0.30
Rot. Bonds7

About 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid

2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid (PubChem CID 15410810) has the molecular formula C8H15O6P and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid
PubChem CID15410810
Molecular FormulaC8H15O6P
Molecular Weight238.18 g/mol
Exact Mass238.06
IUPAC Name2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid
SMILESC=C(COCCP(=O)(O)O)C(=O)OCC
InChIInChI=1S/C8H15O6P/c1-3-14-8(9)7(2)6-13-4-5-15(10,11)12/h2-6H2,1H3,(H2,10,11,12)
InChIKeyXNRWLWYNGROTLU-UHFFFAOYSA-N
XLogP0.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid?
The IUPAC name of 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid (CID 15410810) is 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid.
What is the SMILES notation for 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid?
The canonical SMILES for 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid is C=C(COCCP(=O)(O)O)C(=O)OCC.
What is the InChIKey of 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid?
The InChIKey is XNRWLWYNGROTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O6P/c1-3-14-8(9)7(2)6-13-4-5-15(10,11)12/h2-6H2,1H3,(H2,10,11,12).
What are the key properties of 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid?
2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid has a molecular weight of 238.18 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonylprop-2-enoxy)ethylphosphonic acid is sourced from PubChem (CID 15410810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).