4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide

C8H13O2P — CID 89442182

IUPAC4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CC(C)OP(C)(=O)C1
InChIInChI=1S/C8H13O2P/c1-4-8-5-7(2)10-11(3,9)6-8/h1,7-8H,5-6H2,2-3H3
InChIKeyFNUNTERBKHJQEY-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.95
Rot. Bonds

About 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide

4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442182) has the molecular formula C8H13O2P and a molecular weight of 172.16 g/mol. Its IUPAC name is 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442182
Molecular FormulaC8H13O2P
Molecular Weight172.16 g/mol
Exact Mass172.07
IUPAC Name4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CC(C)OP(C)(=O)C1
InChIInChI=1S/C8H13O2P/c1-4-8-5-7(2)10-11(3,9)6-8/h1,7-8H,5-6H2,2-3H3
InChIKeyFNUNTERBKHJQEY-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.95
H-Bond Donors ≤ 50
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-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide (CID 89442182) is 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1CC(C)OP(C)(=O)C1.
What is the InChIKey of 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is FNUNTERBKHJQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O2P/c1-4-8-5-7(2)10-11(3,9)6-8/h1,7-8H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 172.16 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).