(E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol

C13H21O5PS — CID 10615644

IUPAC(E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol
SMILESCCO/C=C(\C(O)c1cccs1)P(=O)(OCC)OCC
InChIInChI=1S/C13H21O5PS/c1-4-16-10-11(13(14)12-8-7-9-20-12)19(15,17-5-2)18-6-3/h7-10,13-14H,4-6H2,1-3H3/b11-10+
InChIKeyUKZKEAMDHWIPML-ZHACJKMWSA-N
MW320.35 g/mol
LogP3.93
Rot. Bonds9

About (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol

(E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol (PubChem CID 10615644) has the molecular formula C13H21O5PS and a molecular weight of 320.35 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol
PubChem CID10615644
Molecular FormulaC13H21O5PS
Molecular Weight320.35 g/mol
Exact Mass320.08
IUPAC Name(E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol
SMILESCCO/C=C(\C(O)c1cccs1)P(=O)(OCC)OCC
InChIInChI=1S/C13H21O5PS/c1-4-16-10-11(13(14)12-8-7-9-20-12)19(15,17-5-2)18-6-3/h7-10,13-14H,4-6H2,1-3H3/b11-10+
InChIKeyUKZKEAMDHWIPML-ZHACJKMWSA-N
XLogP3.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol (CID 10615644) is (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol is CCO/C=C(\C(O)c1cccs1)P(=O)(OCC)OCC.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol?
The InChIKey is UKZKEAMDHWIPML-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H21O5PS/c1-4-16-10-11(13(14)12-8-7-9-20-12)19(15,17-5-2)18-6-3/h7-10,13-14H,4-6H2,1-3H3/b11-10+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol?
(E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol has a molecular weight of 320.35 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-ethoxy-1-thiophen-2-ylprop-2-en-1-ol is sourced from PubChem (CID 10615644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).