4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide

C12H23ClO5P2 — CID 12030676

IUPAC4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
SMILESCCOP1(=O)CC(C)=C(Cl)C(P(=O)(OCC)OCC)C1
InChIInChI=1S/C12H23ClO5P2/c1-5-16-19(14)8-10(4)12(13)11(9-19)20(15,17-6-2)18-7-3/h11H,5-9H2,1-4H3
InChIKeyKLXXVCXTDISJNS-UHFFFAOYSA-N
MW344.71 g/mol
LogP4.46
Rot. Bonds7

About 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide

4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide (PubChem CID 12030676) has the molecular formula C12H23ClO5P2 and a molecular weight of 344.71 g/mol. Its IUPAC name is 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide.

Molecular Properties

Compound Name4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
PubChem CID12030676
Molecular FormulaC12H23ClO5P2
Molecular Weight344.71 g/mol
Exact Mass344.07
IUPAC Name4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
SMILESCCOP1(=O)CC(C)=C(Cl)C(P(=O)(OCC)OCC)C1
InChIInChI=1S/C12H23ClO5P2/c1-5-16-19(14)8-10(4)12(13)11(9-19)20(15,17-6-2)18-7-3/h11H,5-9H2,1-4H3
InChIKeyKLXXVCXTDISJNS-UHFFFAOYSA-N
XLogP4.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide?
The IUPAC name of 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide (CID 12030676) is 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide.
What is the SMILES notation for 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide?
The canonical SMILES for 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide is CCOP1(=O)CC(C)=C(Cl)C(P(=O)(OCC)OCC)C1.
What is the InChIKey of 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide?
The InChIKey is KLXXVCXTDISJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO5P2/c1-5-16-19(14)8-10(4)12(13)11(9-19)20(15,17-6-2)18-7-3/h11H,5-9H2,1-4H3.
What are the key properties of 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide?
4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide has a molecular weight of 344.71 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide is sourced from PubChem (CID 12030676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).