4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide

C13H22ClO3P — CID 90019362

IUPAC4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide
SMILESCCCCC1=CP(=O)(OCC)OC(CCCCl)=C1
InChIInChI=1S/C13H22ClO3P/c1-3-5-7-12-10-13(8-6-9-14)17-18(15,11-12)16-4-2/h10-11H,3-9H2,1-2H3
InChIKeySPJYZEHLRJQACJ-UHFFFAOYSA-N
MW292.74 g/mol
LogP5.22
Rot. Bonds8

About 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide

4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide (PubChem CID 90019362) has the molecular formula C13H22ClO3P and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide.

Molecular Properties

Compound Name4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide
PubChem CID90019362
Molecular FormulaC13H22ClO3P
Molecular Weight292.74 g/mol
Exact Mass292.10
IUPAC Name4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide
SMILESCCCCC1=CP(=O)(OCC)OC(CCCCl)=C1
InChIInChI=1S/C13H22ClO3P/c1-3-5-7-12-10-13(8-6-9-14)17-18(15,11-12)16-4-2/h10-11H,3-9H2,1-2H3
InChIKeySPJYZEHLRJQACJ-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.74
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide?
The IUPAC name of 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide (CID 90019362) is 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide.
What is the SMILES notation for 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide?
The canonical SMILES for 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide is CCCCC1=CP(=O)(OCC)OC(CCCCl)=C1.
What is the InChIKey of 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide?
The InChIKey is SPJYZEHLRJQACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClO3P/c1-3-5-7-12-10-13(8-6-9-14)17-18(15,11-12)16-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide?
4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide has a molecular weight of 292.74 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-(3-chloropropyl)-2-ethoxy-1,2λ5-oxaphosphinine 2-oxide is sourced from PubChem (CID 90019362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).