2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide

C6H12ClO4P — CID 12653282

IUPAC2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide
SMILESCC1OCCOP1(=O)OCCCl
InChIInChI=1S/C6H12ClO4P/c1-6-9-4-5-11-12(6,8)10-3-2-7/h6H,2-5H2,1H3
InChIKeyOCEXCSWVXBMTQD-UHFFFAOYSA-N
MW214.58 g/mol
LogP1.83
Rot. Bonds3

About 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide

2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide (PubChem CID 12653282) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide
PubChem CID12653282
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide
SMILESCC1OCCOP1(=O)OCCCl
InChIInChI=1S/C6H12ClO4P/c1-6-9-4-5-11-12(6,8)10-3-2-7/h6H,2-5H2,1H3
InChIKeyOCEXCSWVXBMTQD-UHFFFAOYSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide (CID 12653282) is 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide is CC1OCCOP1(=O)OCCCl.
What is the InChIKey of 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is OCEXCSWVXBMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-6-9-4-5-11-12(6,8)10-3-2-7/h6H,2-5H2,1H3.
What are the key properties of 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide?
2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 214.58 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-3-methyl-1,4,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 12653282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).