1-[butyl(trichloromethoxy)phosphoryl]oxybutane

C9H18Cl3O3P — CID 57062544

IUPAC1-[butyl(trichloromethoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCCC)OC(Cl)(Cl)Cl
InChIInChI=1S/C9H18Cl3O3P/c1-3-5-7-14-16(13,8-6-4-2)15-9(10,11)12/h3-8H2,1-2H3
InChIKeyIIBMNEYSYNXZBW-UHFFFAOYSA-N
MW311.57 g/mol
LogP5.14
Rot. Bonds8

About 1-[butyl(trichloromethoxy)phosphoryl]oxybutane

1-[butyl(trichloromethoxy)phosphoryl]oxybutane (PubChem CID 57062544) has the molecular formula C9H18Cl3O3P and a molecular weight of 311.57 g/mol. Its IUPAC name is 1-[butyl(trichloromethoxy)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butyl(trichloromethoxy)phosphoryl]oxybutane
PubChem CID57062544
Molecular FormulaC9H18Cl3O3P
Molecular Weight311.57 g/mol
Exact Mass310.01
IUPAC Name1-[butyl(trichloromethoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCCC)OC(Cl)(Cl)Cl
InChIInChI=1S/C9H18Cl3O3P/c1-3-5-7-14-16(13,8-6-4-2)15-9(10,11)12/h3-8H2,1-2H3
InChIKeyIIBMNEYSYNXZBW-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.57
LogP ≤ 55.14
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-[butyl(trichloromethoxy)phosphoryl]oxybutane?
The IUPAC name of 1-[butyl(trichloromethoxy)phosphoryl]oxybutane (CID 57062544) is 1-[butyl(trichloromethoxy)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butyl(trichloromethoxy)phosphoryl]oxybutane?
The canonical SMILES for 1-[butyl(trichloromethoxy)phosphoryl]oxybutane is CCCCOP(=O)(CCCC)OC(Cl)(Cl)Cl.
What is the InChIKey of 1-[butyl(trichloromethoxy)phosphoryl]oxybutane?
The InChIKey is IIBMNEYSYNXZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3O3P/c1-3-5-7-14-16(13,8-6-4-2)15-9(10,11)12/h3-8H2,1-2H3.
What are the key properties of 1-[butyl(trichloromethoxy)phosphoryl]oxybutane?
1-[butyl(trichloromethoxy)phosphoryl]oxybutane has a molecular weight of 311.57 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(trichloromethoxy)phosphoryl]oxybutane is sourced from PubChem (CID 57062544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).