(E)-1,4-bis(diethoxyphosphoryl)but-2-ene

C12H26O6P2 — CID 6509030

IUPAC(E)-1,4-bis(diethoxyphosphoryl)but-2-ene
SMILESCCOP(=O)(C/C=C/CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C12H26O6P2/c1-5-15-19(13,16-6-2)11-9-10-12-20(14,17-7-3)18-8-4/h9-10H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyUMJZMTMJLLSBBF-MDZDMXLPSA-N
MW328.28 g/mol
LogP4.07
Rot. Bonds12

About (E)-1,4-bis(diethoxyphosphoryl)but-2-ene

(E)-1,4-bis(diethoxyphosphoryl)but-2-ene (PubChem CID 6509030) has the molecular formula C12H26O6P2 and a molecular weight of 328.28 g/mol. Its IUPAC name is (E)-1,4-bis(diethoxyphosphoryl)but-2-ene.

Molecular Properties

Compound Name(E)-1,4-bis(diethoxyphosphoryl)but-2-ene
PubChem CID6509030
Molecular FormulaC12H26O6P2
Molecular Weight328.28 g/mol
Exact Mass328.12
IUPAC Name(E)-1,4-bis(diethoxyphosphoryl)but-2-ene
SMILESCCOP(=O)(C/C=C/CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C12H26O6P2/c1-5-15-19(13,16-6-2)11-9-10-12-20(14,17-7-3)18-8-4/h9-10H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyUMJZMTMJLLSBBF-MDZDMXLPSA-N
XLogP4.07
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 ≤ 54.07
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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Related Compounds

Phosphinic acid, diallyl-, propyl ester
CID 120311
Phosphinic acid, diallyl-, ethyl ester
CID 120374
Diethyl allylphosphonate
CID 573014
Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Diethyl 3-butenylphosphonate
CID 10997850
Phosphonic acid, allyl-, dibutyl ester
CID 199692
Phosphonic acid, propyl-, diallyl ester
CID 3056462
(Z)-1-diethoxyphosphoryl-1-fluorobut-2-ene
CID 11042014
1,4-Bis(diethoxy-phosphinyl)-2-butene
CID 280285
Diethyl (1E)-prop-1-en-1-ylphosphonate
CID 5702572
Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
Fosfomycin Impurity 18
CID 12487674

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-bis(diethoxyphosphoryl)but-2-ene?
The IUPAC name of (E)-1,4-bis(diethoxyphosphoryl)but-2-ene (CID 6509030) is (E)-1,4-bis(diethoxyphosphoryl)but-2-ene.
What is the SMILES notation for (E)-1,4-bis(diethoxyphosphoryl)but-2-ene?
The canonical SMILES for (E)-1,4-bis(diethoxyphosphoryl)but-2-ene is CCOP(=O)(C/C=C/CP(=O)(OCC)OCC)OCC.
What is the InChIKey of (E)-1,4-bis(diethoxyphosphoryl)but-2-ene?
The InChIKey is UMJZMTMJLLSBBF-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H26O6P2/c1-5-15-19(13,16-6-2)11-9-10-12-20(14,17-7-3)18-8-4/h9-10H,5-8,11-12H2,1-4H3/b10-9+.
What are the key properties of (E)-1,4-bis(diethoxyphosphoryl)but-2-ene?
(E)-1,4-bis(diethoxyphosphoryl)but-2-ene has a molecular weight of 328.28 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-bis(diethoxyphosphoryl)but-2-ene is sourced from PubChem (CID 6509030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).