4,4-bis(diethoxyphosphoryl)but-1-ene

C12H26O6P2 — CID 11067413

IUPAC4,4-bis(diethoxyphosphoryl)but-1-ene
SMILESC=CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H26O6P2/c1-6-11-12(19(13,15-7-2)16-8-3)20(14,17-9-4)18-10-5/h6,12H,1,7-11H2,2-5H3
InChIKeyRNKXZCSKJOMXQR-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.42
Rot. Bonds12

About 4,4-bis(diethoxyphosphoryl)but-1-ene

4,4-bis(diethoxyphosphoryl)but-1-ene (PubChem CID 11067413) has the molecular formula C12H26O6P2 and a molecular weight of 328.28 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)but-1-ene.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)but-1-ene
PubChem CID11067413
Molecular FormulaC12H26O6P2
Molecular Weight328.28 g/mol
Exact Mass328.12
IUPAC Name4,4-bis(diethoxyphosphoryl)but-1-ene
SMILESC=CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H26O6P2/c1-6-11-12(19(13,15-7-2)16-8-3)20(14,17-9-4)18-10-5/h6,12H,1,7-11H2,2-5H3
InChIKeyRNKXZCSKJOMXQR-UHFFFAOYSA-N
XLogP4.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)but-1-ene?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)but-1-ene (CID 11067413) is 4,4-bis(diethoxyphosphoryl)but-1-ene.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)but-1-ene?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)but-1-ene is C=CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)but-1-ene?
The InChIKey is RNKXZCSKJOMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6P2/c1-6-11-12(19(13,15-7-2)16-8-3)20(14,17-9-4)18-10-5/h6,12H,1,7-11H2,2-5H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)but-1-ene?
4,4-bis(diethoxyphosphoryl)but-1-ene has a molecular weight of 328.28 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)but-1-ene is sourced from PubChem (CID 11067413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).