4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C7H11O3P — CID 88889989

IUPAC4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CC(C)OP(C)(=O)O1
InChIInChI=1S/C7H11O3P/c1-4-7-5-6(2)9-11(3,8)10-7/h1,6-7H,5H2,2-3H3
InChIKeyZYPZLPUFQADHSO-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.64
Rot. Bonds

About 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 88889989) has the molecular formula C7H11O3P and a molecular weight of 174.14 g/mol. Its IUPAC name is 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID88889989
Molecular FormulaC7H11O3P
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Name4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CC(C)OP(C)(=O)O1
InChIInChI=1S/C7H11O3P/c1-4-7-5-6(2)9-11(3,8)10-7/h1,6-7H,5H2,2-3H3
InChIKeyZYPZLPUFQADHSO-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.64
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-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 88889989) is 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is C#CC1CC(C)OP(C)(=O)O1.
What is the InChIKey of 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is ZYPZLPUFQADHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3P/c1-4-7-5-6(2)9-11(3,8)10-7/h1,6-7H,5H2,2-3H3.
What are the key properties of 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 174.14 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 88889989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).