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

C8H13O3P — CID 88889725

IUPAC6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CC(C)(C)OP(C)(=O)O1
InChIInChI=1S/C8H13O3P/c1-5-7-6-8(2,3)11-12(4,9)10-7/h1,7H,6H2,2-4H3
InChIKeyDGNKSMIOSZXGHG-UHFFFAOYSA-N
MW188.16 g/mol
LogP2.03
Rot. Bonds

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

6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 88889725) has the molecular formula C8H13O3P and a molecular weight of 188.16 g/mol. Its IUPAC name is 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID88889725
Molecular FormulaC8H13O3P
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Name6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CC(C)(C)OP(C)(=O)O1
InChIInChI=1S/C8H13O3P/c1-5-7-6-8(2,3)11-12(4,9)10-7/h1,7H,6H2,2-4H3
InChIKeyDGNKSMIOSZXGHG-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 88889725) is 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is C#CC1CC(C)(C)OP(C)(=O)O1.
What is the InChIKey of 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is DGNKSMIOSZXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O3P/c1-5-7-6-8(2,3)11-12(4,9)10-7/h1,7H,6H2,2-4H3.
What are the key properties of 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 188.16 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2,4,4-trimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 88889725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).