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

C9H15O2P — CID 88890259

IUPAC6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1(C)CC(C)CP(C)(=O)O1
InChIInChI=1S/C9H15O2P/c1-5-9(3)6-8(2)7-12(4,10)11-9/h1,8H,6-7H2,2-4H3
InChIKeyKCTVMHQVVYMBKZ-UHFFFAOYSA-N
MW186.19 g/mol
LogP2.34
Rot. Bonds

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

6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 88890259) has the molecular formula C9H15O2P and a molecular weight of 186.19 g/mol. Its IUPAC name is 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID88890259
Molecular FormulaC9H15O2P
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1(C)CC(C)CP(C)(=O)O1
InChIInChI=1S/C9H15O2P/c1-5-9(3)6-8(2)7-12(4,10)11-9/h1,8H,6-7H2,2-4H3
InChIKeyKCTVMHQVVYMBKZ-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 52.34
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 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide (CID 88890259) is 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1(C)CC(C)CP(C)(=O)O1.
What is the InChIKey of 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is KCTVMHQVVYMBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O2P/c1-5-9(3)6-8(2)7-12(4,10)11-9/h1,8H,6-7H2,2-4H3.
What are the key properties of 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide?
6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 186.19 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2,4,6-trimethyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 88890259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).