1-[2-bromoethyl(butoxy)phosphoryl]oxybutane

C10H22BrO3P — CID 3057416

IUPAC1-[2-bromoethyl(butoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCBr)OCCCC
InChIInChI=1S/C10H22BrO3P/c1-3-5-8-13-15(12,10-7-11)14-9-6-4-2/h3-10H2,1-2H3
InChIKeyWPBMLJGNHWHGBA-UHFFFAOYSA-N
MW301.16 g/mol
LogP4.21
Rot. Bonds10

About 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane

1-[2-bromoethyl(butoxy)phosphoryl]oxybutane (PubChem CID 3057416) has the molecular formula C10H22BrO3P and a molecular weight of 301.16 g/mol. Its IUPAC name is 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[2-bromoethyl(butoxy)phosphoryl]oxybutane
PubChem CID3057416
Molecular FormulaC10H22BrO3P
Molecular Weight301.16 g/mol
Exact Mass300.05
IUPAC Name1-[2-bromoethyl(butoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCBr)OCCCC
InChIInChI=1S/C10H22BrO3P/c1-3-5-8-13-15(12,10-7-11)14-9-6-4-2/h3-10H2,1-2H3
InChIKeyWPBMLJGNHWHGBA-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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Related Compounds

Dibutyl butylphosphonate
CID 6539
Dibutyl propylphosphonate
CID 99440
Diethyl (2-bromoethyl)phosphonate
CID 79218
Diethyl (3-bromopropyl)phosphonate
CID 283500
Diethyl (4-bromobutyl)phosphonate
CID 14411016
Dibutyl ethylphosphonate
CID 573808
Phosphonic acid, (1-methylethyl)-, dibutyl ester
CID 580343
2-Bromoethyl ethyl ethylphosphonate
CID 305812
Diethyl-5-bromopentylphosphonate
CID 10924159
Butoxy-butyl-oxophosphanium
CID 13263152
1-Bromo-1-diethoxyphosphorylethane
CID 13975238
Diethyl (6-bromohexyl)phosphonate
CID 14646002

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane?
The IUPAC name of 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane (CID 3057416) is 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane.
What is the SMILES notation for 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane?
The canonical SMILES for 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane is CCCCOP(=O)(CCBr)OCCCC.
What is the InChIKey of 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane?
The InChIKey is WPBMLJGNHWHGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrO3P/c1-3-5-8-13-15(12,10-7-11)14-9-6-4-2/h3-10H2,1-2H3.
What are the key properties of 1-[2-bromoethyl(butoxy)phosphoryl]oxybutane?
1-[2-bromoethyl(butoxy)phosphoryl]oxybutane 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-[2-bromoethyl(butoxy)phosphoryl]oxybutane is sourced from PubChem (CID 3057416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).