1,4-bis(diethoxyphosphoryl)butane

C12H28O6P2 — CID 596862

IUPAC1,4-bis(diethoxyphosphoryl)butane
SMILESCCOP(=O)(CCCCP(=O)(OCC)OCC)OCC
InChIInChI=1S/C12H28O6P2/c1-5-15-19(13,16-6-2)11-9-10-12-20(14,17-7-3)18-8-4/h5-12H2,1-4H3
InChIKeyRODFSBORIZJBLE-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.30
Rot. Bonds13

About 1,4-bis(diethoxyphosphoryl)butane

1,4-bis(diethoxyphosphoryl)butane (PubChem CID 596862) has the molecular formula C12H28O6P2 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1,4-bis(diethoxyphosphoryl)butane.

Molecular Properties

Compound Name1,4-bis(diethoxyphosphoryl)butane
PubChem CID596862
Molecular FormulaC12H28O6P2
Molecular Weight330.30 g/mol
Exact Mass330.14
IUPAC Name1,4-bis(diethoxyphosphoryl)butane
SMILESCCOP(=O)(CCCCP(=O)(OCC)OCC)OCC
InChIInChI=1S/C12H28O6P2/c1-5-15-19(13,16-6-2)11-9-10-12-20(14,17-7-3)18-8-4/h5-12H2,1-4H3
InChIKeyRODFSBORIZJBLE-UHFFFAOYSA-N
XLogP4.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tetraethyl Pyrophosphate
CID 7873
Tributyl Phosphate
CID 31357
Dibutyl butylphosphonate
CID 6539
Tetraisopropyl methylenediphosphonate
CID 74266
Phosphonium, tributylethyl-, diethyl phosphate (1:1)
CID 60196373
Tetraethyl methylenediphosphonate
CID 15455
Tripropyl phosphate
CID 10546
Diethyl P-hexylphosphonate
CID 85311
Tetraethyl ethylenebisphosphonate
CID 70446
Tetraisopropyl 1,2-ethylenediphosphonate
CID 605693
Dibutyl propylphosphonate
CID 99440
Phosphoric acid, butyl diethyl ester
CID 75956

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(diethoxyphosphoryl)butane?
The IUPAC name of 1,4-bis(diethoxyphosphoryl)butane (CID 596862) is 1,4-bis(diethoxyphosphoryl)butane.
What is the SMILES notation for 1,4-bis(diethoxyphosphoryl)butane?
The canonical SMILES for 1,4-bis(diethoxyphosphoryl)butane is CCOP(=O)(CCCCP(=O)(OCC)OCC)OCC.
What is the InChIKey of 1,4-bis(diethoxyphosphoryl)butane?
The InChIKey is RODFSBORIZJBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O6P2/c1-5-15-19(13,16-6-2)11-9-10-12-20(14,17-7-3)18-8-4/h5-12H2,1-4H3.
What are the key properties of 1,4-bis(diethoxyphosphoryl)butane?
1,4-bis(diethoxyphosphoryl)butane has a molecular weight of 330.30 g/mol, XLogP of 4.30, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diethoxyphosphoryl)butane is sourced from PubChem (CID 596862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).