4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine

C12H20ClO2P — CID 140679275

IUPAC4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine
SMILESCCCCC1=CP(OCC)OC(CCCl)=C1
InChIInChI=1S/C12H20ClO2P/c1-3-5-6-11-9-12(7-8-13)15-16(10-11)14-4-2/h9-10H,3-8H2,1-2H3
InChIKeyCQYLBGQSJRQOFK-UHFFFAOYSA-N
MW262.72 g/mol
LogP4.95
Rot. Bonds7

About 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine

4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine (PubChem CID 140679275) has the molecular formula C12H20ClO2P and a molecular weight of 262.72 g/mol. Its IUPAC name is 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine.

Molecular Properties

Compound Name4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine
PubChem CID140679275
Molecular FormulaC12H20ClO2P
Molecular Weight262.72 g/mol
Exact Mass262.09
IUPAC Name4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine
SMILESCCCCC1=CP(OCC)OC(CCCl)=C1
InChIInChI=1S/C12H20ClO2P/c1-3-5-6-11-9-12(7-8-13)15-16(10-11)14-4-2/h9-10H,3-8H2,1-2H3
InChIKeyCQYLBGQSJRQOFK-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine?
The IUPAC name of 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine (CID 140679275) is 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine.
What is the SMILES notation for 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine?
The canonical SMILES for 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine is CCCCC1=CP(OCC)OC(CCCl)=C1.
What is the InChIKey of 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine?
The InChIKey is CQYLBGQSJRQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClO2P/c1-3-5-6-11-9-12(7-8-13)15-16(10-11)14-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine?
4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine has a molecular weight of 262.72 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-(2-chloroethyl)-2-ethoxyoxaphosphinine is sourced from PubChem (CID 140679275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).