4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide

C9H15O3P — CID 89442051

IUPAC4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1(C)CP(=O)(OC)OCC1C
InChIInChI=1S/C9H15O3P/c1-5-9(3)7-13(10,11-4)12-6-8(9)2/h1,8H,6-7H2,2-4H3
InChIKeyXYAUXPHHPILYOT-UHFFFAOYSA-N
MW202.19 g/mol
LogP2.13
Rot. Bonds1

About 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide

4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442051) has the molecular formula C9H15O3P and a molecular weight of 202.19 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442051
Molecular FormulaC9H15O3P
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Name4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1(C)CP(=O)(OC)OCC1C
InChIInChI=1S/C9H15O3P/c1-5-9(3)7-13(10,11-4)12-6-8(9)2/h1,8H,6-7H2,2-4H3
InChIKeyXYAUXPHHPILYOT-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide (CID 89442051) is 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1(C)CP(=O)(OC)OCC1C.
What is the InChIKey of 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is XYAUXPHHPILYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O3P/c1-5-9(3)7-13(10,11-4)12-6-8(9)2/h1,8H,6-7H2,2-4H3.
What are the key properties of 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 202.19 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).