(1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid

C6H13O5P — CID 91446729

IUPAC(1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid
SMILESCCOC=C(COC)P(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-3-11-5-6(4-10-2)12(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyPNPSZBBBZFONDL-UHFFFAOYSA-N
MW196.14 g/mol
LogP0.69
Rot. Bonds5

About (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid

(1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid (PubChem CID 91446729) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid
PubChem CID91446729
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name(1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid
SMILESCCOC=C(COC)P(=O)(O)O
InChIInChI=1S/C6H13O5P/c1-3-11-5-6(4-10-2)12(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyPNPSZBBBZFONDL-UHFFFAOYSA-N
XLogP0.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic 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 (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid (CID 91446729) is (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid is CCOC=C(COC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid?
The InChIKey is PNPSZBBBZFONDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-3-11-5-6(4-10-2)12(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid?
(1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid has a molecular weight of 196.14 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methoxyprop-1-en-2-yl)phosphonic acid is sourced from PubChem (CID 91446729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).