4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide

C8H13O3P — CID 89442185

IUPAC4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CP(=O)(O)OC(C)C1C
InChIInChI=1S/C8H13O3P/c1-4-8-5-12(9,10)11-7(3)6(8)2/h1,6-8H,5H2,2-3H3,(H,9,10)
InChIKeyHBJVBNYTLMCHPE-UHFFFAOYSA-N
MW188.16 g/mol
LogP1.48
Rot. Bonds

About 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide

4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442185) has the molecular formula C8H13O3P and a molecular weight of 188.16 g/mol. Its IUPAC name is 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442185
Molecular FormulaC8H13O3P
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Name4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CP(=O)(O)OC(C)C1C
InChIInChI=1S/C8H13O3P/c1-4-8-5-12(9,10)11-7(3)6(8)2/h1,6-8H,5H2,2-3H3,(H,9,10)
InChIKeyHBJVBNYTLMCHPE-UHFFFAOYSA-N
XLogP1.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 51.48
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 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide (CID 89442185) is 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1CP(=O)(O)OC(C)C1C.
What is the InChIKey of 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is HBJVBNYTLMCHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O3P/c1-4-8-5-12(9,10)11-7(3)6(8)2/h1,6-8H,5H2,2-3H3,(H,9,10).
What are the key properties of 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 188.16 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-hydroxy-5,6-dimethyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).