4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide

C10H19ClO5P2 — CID 12030675

IUPAC4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide
SMILESCCOP1(=O)CC(C)=C(Cl)C(P(=O)(OC)OC)C1
InChIInChI=1S/C10H19ClO5P2/c1-5-16-17(12)6-8(2)10(11)9(7-17)18(13,14-3)15-4/h9H,5-7H2,1-4H3
InChIKeyBMIREFYMEQSYFB-UHFFFAOYSA-N
MW316.66 g/mol
LogP3.68
Rot. Bonds5

About 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide

4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide (PubChem CID 12030675) has the molecular formula C10H19ClO5P2 and a molecular weight of 316.66 g/mol. Its IUPAC name is 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide.

Molecular Properties

Compound Name4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide
PubChem CID12030675
Molecular FormulaC10H19ClO5P2
Molecular Weight316.66 g/mol
Exact Mass316.04
IUPAC Name4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide
SMILESCCOP1(=O)CC(C)=C(Cl)C(P(=O)(OC)OC)C1
InChIInChI=1S/C10H19ClO5P2/c1-5-16-17(12)6-8(2)10(11)9(7-17)18(13,14-3)15-4/h9H,5-7H2,1-4H3
InChIKeyBMIREFYMEQSYFB-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.66
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3,5-dimethyl-1-propoxy-2H-1lambda5-phosphinine 1-oxide
CID 372644
4-Chloro-3-diethylphosphono-5-methyl-1-ethoxy-1,3,6-tetrahydrophosphinine-1-oxide
CID 12030676
4-Chloro-3-phosphono-5-methyl-1-ethoxy-1,3,6-tetrahydrophosphinine-1-oxide
CID 45028646
4-chloro-1-methoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
CID 10932337
4-chloro-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
CID 15360139
(E)-2-chloro-1-diethoxyphosphoryl-3-methylpent-2-ene
CID 23272374
(3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
CID 102217026
(3R)-4-chloro-3-diethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
CID 102217027

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
The IUPAC name of 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide (CID 12030675) is 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide.
What is the SMILES notation for 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
The canonical SMILES for 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide is CCOP1(=O)CC(C)=C(Cl)C(P(=O)(OC)OC)C1.
What is the InChIKey of 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
The InChIKey is BMIREFYMEQSYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO5P2/c1-5-16-17(12)6-8(2)10(11)9(7-17)18(13,14-3)15-4/h9H,5-7H2,1-4H3.
What are the key properties of 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide has a molecular weight of 316.66 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide is sourced from PubChem (CID 12030675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).