bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium

C16H32Cl2O5P+ — CID 88516698

IUPACbis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium
SMILESCCC(CC)(CCOCCl)O[P+](=O)OC(CC)(CC)CCOCCl
InChIInChI=1S/C16H32Cl2O5P/c1-5-15(6-2,9-11-20-13-17)22-24(19)23-16(7-3,8-4)10-12-21-14-18/h5-14H2,1-4H3/q+1
InChIKeyZWUJLEYYHHTJSL-UHFFFAOYSA-N
MW406.31 g/mol
LogP6.00
Rot. Bonds16

About bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium

bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium (PubChem CID 88516698) has the molecular formula C16H32Cl2O5P+ and a molecular weight of 406.31 g/mol. Its IUPAC name is bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium
PubChem CID88516698
Molecular FormulaC16H32Cl2O5P+
Molecular Weight406.31 g/mol
Exact Mass405.14
IUPAC Namebis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium
SMILESCCC(CC)(CCOCCl)O[P+](=O)OC(CC)(CC)CCOCCl
InChIInChI=1S/C16H32Cl2O5P/c1-5-15(6-2,9-11-20-13-17)22-24(19)23-16(7-3,8-4)10-12-21-14-18/h5-14H2,1-4H3/q+1
InChIKeyZWUJLEYYHHTJSL-UHFFFAOYSA-N
XLogP6.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium (CID 88516698) is bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium is CCC(CC)(CCOCCl)O[P+](=O)OC(CC)(CC)CCOCCl.
What is the InChIKey of bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium?
The InChIKey is ZWUJLEYYHHTJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32Cl2O5P/c1-5-15(6-2,9-11-20-13-17)22-24(19)23-16(7-3,8-4)10-12-21-14-18/h5-14H2,1-4H3/q+1.
What are the key properties of bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium?
bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium has a molecular weight of 406.31 g/mol, XLogP of 6.00, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 88516698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).