2-(diethoxyphosphorylmethyl)prop-2-enoic acid

C8H15O5P — CID 12520498

IUPAC2-(diethoxyphosphorylmethyl)prop-2-enoic acid
SMILESC=C(CP(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)6-7(3)8(9)10/h3-6H2,1-2H3,(H,9,10)
InChIKeyVLYYESGBIPWATK-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.89
Rot. Bonds7

About 2-(diethoxyphosphorylmethyl)prop-2-enoic acid

2-(diethoxyphosphorylmethyl)prop-2-enoic acid (PubChem CID 12520498) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)prop-2-enoic acid
PubChem CID12520498
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Name2-(diethoxyphosphorylmethyl)prop-2-enoic acid
SMILESC=C(CP(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)6-7(3)8(9)10/h3-6H2,1-2H3,(H,9,10)
InChIKeyVLYYESGBIPWATK-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(diethoxyphosphorylmethyl)prop-2-enoic acid (CID 12520498) is 2-(diethoxyphosphorylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)prop-2-enoic acid is C=C(CP(=O)(OCC)OCC)C(=O)O.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)prop-2-enoic acid?
The InChIKey is VLYYESGBIPWATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)6-7(3)8(9)10/h3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-(diethoxyphosphorylmethyl)prop-2-enoic acid?
2-(diethoxyphosphorylmethyl)prop-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 2-(diethoxyphosphorylmethyl)prop-2-enoic acid is sourced from PubChem (CID 12520498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).