1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane

C8H18BrO3P — CID 57007703

IUPAC1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane
SMILESCCOP(=O)(CC)OCCCCBr
InChIInChI=1S/C8H18BrO3P/c1-3-11-13(10,4-2)12-8-6-5-7-9/h3-8H2,1-2H3
InChIKeyUCNPTERUFORLHZ-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.43
Rot. Bonds8

About 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane

1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane (PubChem CID 57007703) has the molecular formula C8H18BrO3P and a molecular weight of 273.11 g/mol. Its IUPAC name is 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane
PubChem CID57007703
Molecular FormulaC8H18BrO3P
Molecular Weight273.11 g/mol
Exact Mass272.02
IUPAC Name1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane
SMILESCCOP(=O)(CC)OCCCCBr
InChIInChI=1S/C8H18BrO3P/c1-3-11-13(10,4-2)12-8-6-5-7-9/h3-8H2,1-2H3
InChIKeyUCNPTERUFORLHZ-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane?
The IUPAC name of 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane (CID 57007703) is 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane?
The canonical SMILES for 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane is CCOP(=O)(CC)OCCCCBr.
What is the InChIKey of 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane?
The InChIKey is UCNPTERUFORLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrO3P/c1-3-11-13(10,4-2)12-8-6-5-7-9/h3-8H2,1-2H3.
What are the key properties of 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane?
1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane has a molecular weight of 273.11 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane is sourced from PubChem (CID 57007703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).