(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one

C13H19O4PS — CID 5469421

IUPAC(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one
SMILESCCOP(=O)(OCC)/C(=C/c1cccs1)CC(C)=O
InChIInChI=1S/C13H19O4PS/c1-4-16-18(15,17-5-2)12(9-11(3)14)10-13-7-6-8-19-13/h6-8,10H,4-5,9H2,1-3H3/b12-10+
InChIKeyRQQLCFCIIBYIMJ-ZRDIBKRKSA-N
MW302.33 g/mol
LogP4.33
Rot. Bonds8

About (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one

(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one (PubChem CID 5469421) has the molecular formula C13H19O4PS and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one
PubChem CID5469421
Molecular FormulaC13H19O4PS
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one
SMILESCCOP(=O)(OCC)/C(=C/c1cccs1)CC(C)=O
InChIInChI=1S/C13H19O4PS/c1-4-16-18(15,17-5-2)12(9-11(3)14)10-13-7-6-8-19-13/h6-8,10H,4-5,9H2,1-3H3/b12-10+
InChIKeyRQQLCFCIIBYIMJ-ZRDIBKRKSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one?
The IUPAC name of (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one (CID 5469421) is (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one?
The canonical SMILES for (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one is CCOP(=O)(OCC)/C(=C/c1cccs1)CC(C)=O.
What is the InChIKey of (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one?
The InChIKey is RQQLCFCIIBYIMJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H19O4PS/c1-4-16-18(15,17-5-2)12(9-11(3)14)10-13-7-6-8-19-13/h6-8,10H,4-5,9H2,1-3H3/b12-10+.
What are the key properties of (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one?
(E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one has a molecular weight of 302.33 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-5-thiophen-2-ylpent-4-en-2-one is sourced from PubChem (CID 5469421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).