6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide

C7H11O3P — CID 89442179

IUPAC6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CC(C)CP(=O)(O)O1
InChIInChI=1S/C7H11O3P/c1-3-7-4-6(2)5-11(8,9)10-7/h1,6-7H,4-5H2,2H3,(H,8,9)
InChIKeyUTJLHXPLVIZTOL-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.23
Rot. Bonds

About 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide

6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442179) has the molecular formula C7H11O3P and a molecular weight of 174.14 g/mol. Its IUPAC name is 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442179
Molecular FormulaC7H11O3P
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Name6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CC(C)CP(=O)(O)O1
InChIInChI=1S/C7H11O3P/c1-3-7-4-6(2)5-11(8,9)10-7/h1,6-7H,4-5H2,2H3,(H,8,9)
InChIKeyUTJLHXPLVIZTOL-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide (CID 89442179) is 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1CC(C)CP(=O)(O)O1.
What is the InChIKey of 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is UTJLHXPLVIZTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3P/c1-3-7-4-6(2)5-11(8,9)10-7/h1,6-7H,4-5H2,2H3,(H,8,9).
What are the key properties of 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide?
6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 174.14 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-hydroxy-4-methyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).