4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide

C8H9O3P — CID 89442116

IUPAC4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1COP(=O)(O)CC1C#C
InChIInChI=1S/C8H9O3P/c1-3-7-5-11-12(9,10)6-8(7)4-2/h1-2,7-8H,5-6H2,(H,9,10)
InChIKeyUBJPHUUEVRGHJK-UHFFFAOYSA-N
MW184.13 g/mol
LogP0.70
Rot. Bonds

About 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide

4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442116) has the molecular formula C8H9O3P and a molecular weight of 184.13 g/mol. Its IUPAC name is 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442116
Molecular FormulaC8H9O3P
Molecular Weight184.13 g/mol
Exact Mass184.03
IUPAC Name4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1COP(=O)(O)CC1C#C
InChIInChI=1S/C8H9O3P/c1-3-7-5-11-12(9,10)6-8(7)4-2/h1-2,7-8H,5-6H2,(H,9,10)
InChIKeyUBJPHUUEVRGHJK-UHFFFAOYSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 50.70
H-Bond Donors ≤ 51
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 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide (CID 89442116) is 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide is C#CC1COP(=O)(O)CC1C#C.
What is the InChIKey of 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is UBJPHUUEVRGHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3P/c1-3-7-5-11-12(9,10)6-8(7)4-2/h1-2,7-8H,5-6H2,(H,9,10).
What are the key properties of 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide?
4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 184.13 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).