4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide

C9H15O2P — CID 89442205

IUPAC4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CP(C)(=O)OC(C)C1C
InChIInChI=1S/C9H15O2P/c1-5-9-6-12(4,10)11-8(3)7(9)2/h1,7-9H,6H2,2-4H3
InChIKeyLKSUZNJPQDOTEN-UHFFFAOYSA-N
MW186.19 g/mol
LogP2.20
Rot. Bonds

About 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide

4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442205) has the molecular formula C9H15O2P and a molecular weight of 186.19 g/mol. Its IUPAC name is 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442205
Molecular FormulaC9H15O2P
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CP(C)(=O)OC(C)C1C
InChIInChI=1S/C9H15O2P/c1-5-9-6-12(4,10)11-8(3)7(9)2/h1,7-9H,6H2,2-4H3
InChIKeyLKSUZNJPQDOTEN-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide (CID 89442205) is 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1CP(C)(=O)OC(C)C1C.
What is the InChIKey of 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is LKSUZNJPQDOTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O2P/c1-5-9-6-12(4,10)11-8(3)7(9)2/h1,7-9H,6H2,2-4H3.
What are the key properties of 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 186.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,5,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).