4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C8H13O3P — CID 89442107

IUPAC4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1OP(C)(=O)OCC1(C)C
InChIInChI=1S/C8H13O3P/c1-5-7-8(2,3)6-10-12(4,9)11-7/h1,7H,6H2,2-4H3
InChIKeyPURRZWURWNYUAD-UHFFFAOYSA-N
MW188.16 g/mol
LogP1.88
Rot. Bonds

About 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 89442107) has the molecular formula C8H13O3P and a molecular weight of 188.16 g/mol. Its IUPAC name is 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID89442107
Molecular FormulaC8H13O3P
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Name4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1OP(C)(=O)OCC1(C)C
InChIInChI=1S/C8H13O3P/c1-5-7-8(2,3)6-10-12(4,9)11-7/h1,7H,6H2,2-4H3
InChIKeyPURRZWURWNYUAD-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 51.88
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-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 89442107) is 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is C#CC1OP(C)(=O)OCC1(C)C.
What is the InChIKey of 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is PURRZWURWNYUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O3P/c1-5-7-8(2,3)6-10-12(4,9)11-7/h1,7H,6H2,2-4H3.
What are the key properties of 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 188.16 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,5,5-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 89442107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).