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

C8H13O3P — CID 89442082

IUPAC6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CC(C)(C)CP(=O)(O)O1
InChIInChI=1S/C8H13O3P/c1-4-7-5-8(2,3)6-12(9,10)11-7/h1,7H,5-6H2,2-3H3,(H,9,10)
InChIKeyDHZPAHPDVYYGRM-UHFFFAOYSA-N
MW188.16 g/mol
LogP1.62
Rot. Bonds

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

6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442082) has the molecular formula C8H13O3P and a molecular weight of 188.16 g/mol. Its IUPAC name is 6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442082
Molecular FormulaC8H13O3P
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Name6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CC(C)(C)CP(=O)(O)O1
InChIInChI=1S/C8H13O3P/c1-4-7-5-8(2,3)6-12(9,10)11-7/h1,7H,5-6H2,2-3H3,(H,9,10)
InChIKeyDHZPAHPDVYYGRM-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide (CID 89442082) is 6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1CC(C)(C)CP(=O)(O)O1.
What is the InChIKey of 6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is DHZPAHPDVYYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O3P/c1-4-7-5-8(2,3)6-12(9,10)11-7/h1,7H,5-6H2,2-3H3,(H,9,10).
What are the key properties of 6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
6-ethynyl-2-hydroxy-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 188.16 g/mol, XLogP of 1.62, 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-4,4-dimethyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).