1-(chloromethoxy)-4-diethoxyphosphorylbutane

C9H20ClO4P — CID 10563199

IUPAC1-(chloromethoxy)-4-diethoxyphosphorylbutane
SMILESCCOP(=O)(CCCCOCCl)OCC
InChIInChI=1S/C9H20ClO4P/c1-3-13-15(11,14-4-2)8-6-5-7-12-9-10/h3-9H2,1-2H3
InChIKeyMLPSJIVGDGECER-UHFFFAOYSA-N
MW258.68 g/mol
LogP3.25
Rot. Bonds10

About 1-(chloromethoxy)-4-diethoxyphosphorylbutane

1-(chloromethoxy)-4-diethoxyphosphorylbutane (PubChem CID 10563199) has the molecular formula C9H20ClO4P and a molecular weight of 258.68 g/mol. Its IUPAC name is 1-(chloromethoxy)-4-diethoxyphosphorylbutane.

Molecular Properties

Compound Name1-(chloromethoxy)-4-diethoxyphosphorylbutane
PubChem CID10563199
Molecular FormulaC9H20ClO4P
Molecular Weight258.68 g/mol
Exact Mass258.08
IUPAC Name1-(chloromethoxy)-4-diethoxyphosphorylbutane
SMILESCCOP(=O)(CCCCOCCl)OCC
InChIInChI=1S/C9H20ClO4P/c1-3-13-15(11,14-4-2)8-6-5-7-12-9-10/h3-9H2,1-2H3
InChIKeyMLPSJIVGDGECER-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethoxy)-4-diethoxyphosphorylbutane?
The IUPAC name of 1-(chloromethoxy)-4-diethoxyphosphorylbutane (CID 10563199) is 1-(chloromethoxy)-4-diethoxyphosphorylbutane.
What is the SMILES notation for 1-(chloromethoxy)-4-diethoxyphosphorylbutane?
The canonical SMILES for 1-(chloromethoxy)-4-diethoxyphosphorylbutane is CCOP(=O)(CCCCOCCl)OCC.
What is the InChIKey of 1-(chloromethoxy)-4-diethoxyphosphorylbutane?
The InChIKey is MLPSJIVGDGECER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClO4P/c1-3-13-15(11,14-4-2)8-6-5-7-12-9-10/h3-9H2,1-2H3.
What are the key properties of 1-(chloromethoxy)-4-diethoxyphosphorylbutane?
1-(chloromethoxy)-4-diethoxyphosphorylbutane has a molecular weight of 258.68 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethoxy)-4-diethoxyphosphorylbutane is sourced from PubChem (CID 10563199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).