2-(1-diethoxyphosphorylbut-3-enoxy)oxane

C13H25O5P — CID 11335314

IUPAC2-(1-diethoxyphosphorylbut-3-enoxy)oxane
SMILESC=CCC(OC1CCCCO1)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O5P/c1-4-9-13(18-12-10-7-8-11-15-12)19(14,16-5-2)17-6-3/h4,12-13H,1,5-11H2,2-3H3
InChIKeyOTYZSWOXUUODQA-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.70
Rot. Bonds9

About 2-(1-diethoxyphosphorylbut-3-enoxy)oxane

2-(1-diethoxyphosphorylbut-3-enoxy)oxane (PubChem CID 11335314) has the molecular formula C13H25O5P and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-(1-diethoxyphosphorylbut-3-enoxy)oxane.

Molecular Properties

Compound Name2-(1-diethoxyphosphorylbut-3-enoxy)oxane
PubChem CID11335314
Molecular FormulaC13H25O5P
Molecular Weight292.31 g/mol
Exact Mass292.14
IUPAC Name2-(1-diethoxyphosphorylbut-3-enoxy)oxane
SMILESC=CCC(OC1CCCCO1)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O5P/c1-4-9-13(18-12-10-7-8-11-15-12)19(14,16-5-2)17-6-3/h4,12-13H,1,5-11H2,2-3H3
InChIKeyOTYZSWOXUUODQA-UHFFFAOYSA-N
XLogP3.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1-diethoxyphosphorylbut-3-enoxy)oxane?
The IUPAC name of 2-(1-diethoxyphosphorylbut-3-enoxy)oxane (CID 11335314) is 2-(1-diethoxyphosphorylbut-3-enoxy)oxane.
What is the SMILES notation for 2-(1-diethoxyphosphorylbut-3-enoxy)oxane?
The canonical SMILES for 2-(1-diethoxyphosphorylbut-3-enoxy)oxane is C=CCC(OC1CCCCO1)P(=O)(OCC)OCC.
What is the InChIKey of 2-(1-diethoxyphosphorylbut-3-enoxy)oxane?
The InChIKey is OTYZSWOXUUODQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O5P/c1-4-9-13(18-12-10-7-8-11-15-12)19(14,16-5-2)17-6-3/h4,12-13H,1,5-11H2,2-3H3.
What are the key properties of 2-(1-diethoxyphosphorylbut-3-enoxy)oxane?
2-(1-diethoxyphosphorylbut-3-enoxy)oxane has a molecular weight of 292.31 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diethoxyphosphorylbut-3-enoxy)oxane is sourced from PubChem (CID 11335314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).