1-bromo-6-diethoxyphosphorylhexane

C10H22BrO3P — CID 14646002

IUPAC1-bromo-6-diethoxyphosphorylhexane
SMILESCCOP(=O)(CCCCCCBr)OCC
InChIInChI=1S/C10H22BrO3P/c1-3-13-15(12,14-4-2)10-8-6-5-7-9-11/h3-10H2,1-2H3
InChIKeyHIQKURBMYMZOMF-UHFFFAOYSA-N
MW301.16 g/mol
LogP4.21
Rot. Bonds10

About 1-bromo-6-diethoxyphosphorylhexane

1-bromo-6-diethoxyphosphorylhexane (PubChem CID 14646002) has the molecular formula C10H22BrO3P and a molecular weight of 301.16 g/mol. Its IUPAC name is 1-bromo-6-diethoxyphosphorylhexane.

Molecular Properties

Compound Name1-bromo-6-diethoxyphosphorylhexane
PubChem CID14646002
Molecular FormulaC10H22BrO3P
Molecular Weight301.16 g/mol
Exact Mass300.05
IUPAC Name1-bromo-6-diethoxyphosphorylhexane
SMILESCCOP(=O)(CCCCCCBr)OCC
InChIInChI=1S/C10H22BrO3P/c1-3-13-15(12,14-4-2)10-8-6-5-7-9-11/h3-10H2,1-2H3
InChIKeyHIQKURBMYMZOMF-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 54.21
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-6-diethoxyphosphorylhexane?
The IUPAC name of 1-bromo-6-diethoxyphosphorylhexane (CID 14646002) is 1-bromo-6-diethoxyphosphorylhexane.
What is the SMILES notation for 1-bromo-6-diethoxyphosphorylhexane?
The canonical SMILES for 1-bromo-6-diethoxyphosphorylhexane is CCOP(=O)(CCCCCCBr)OCC.
What is the InChIKey of 1-bromo-6-diethoxyphosphorylhexane?
The InChIKey is HIQKURBMYMZOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrO3P/c1-3-13-15(12,14-4-2)10-8-6-5-7-9-11/h3-10H2,1-2H3.
What are the key properties of 1-bromo-6-diethoxyphosphorylhexane?
1-bromo-6-diethoxyphosphorylhexane has a molecular weight of 301.16 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-diethoxyphosphorylhexane is sourced from PubChem (CID 14646002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).