4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide

C8H9O4P — CID 88889982

IUPAC4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1COP(=O)(OC)OC1C#C
InChIInChI=1S/C8H9O4P/c1-4-7-6-11-13(9,10-3)12-8(7)5-2/h1-2,7-8H,6H2,3H3
InChIKeyJJTIWCONXIUAIW-UHFFFAOYSA-N
MW200.13 g/mol
LogP1.04
Rot. Bonds1

About 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide

4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 88889982) has the molecular formula C8H9O4P and a molecular weight of 200.13 g/mol. Its IUPAC name is 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID88889982
Molecular FormulaC8H9O4P
Molecular Weight200.13 g/mol
Exact Mass200.02
IUPAC Name4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1COP(=O)(OC)OC1C#C
InChIInChI=1S/C8H9O4P/c1-4-7-6-11-13(9,10-3)12-8(7)5-2/h1-2,7-8H,6H2,3H3
InChIKeyJJTIWCONXIUAIW-UHFFFAOYSA-N
XLogP1.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide (CID 88889982) is 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide is C#CC1COP(=O)(OC)OC1C#C.
What is the InChIKey of 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is JJTIWCONXIUAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O4P/c1-4-7-6-11-13(9,10-3)12-8(7)5-2/h1-2,7-8H,6H2,3H3.
What are the key properties of 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide?
4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 200.13 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2-methoxy-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 88889982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).