3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide

C8H13O2P — CID 89442204

IUPAC3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1(C)CCCP(=O)(O)C1
InChIInChI=1S/C8H13O2P/c1-3-8(2)5-4-6-11(9,10)7-8/h1H,4-7H2,2H3,(H,9,10)
InChIKeyRJHHJKQARVCWCQ-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.69
Rot. Bonds

About 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide

3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide (PubChem CID 89442204) has the molecular formula C8H13O2P and a molecular weight of 172.16 g/mol. Its IUPAC name is 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide
PubChem CID89442204
Molecular FormulaC8H13O2P
Molecular Weight172.16 g/mol
Exact Mass172.07
IUPAC Name3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1(C)CCCP(=O)(O)C1
InChIInChI=1S/C8H13O2P/c1-3-8(2)5-4-6-11(9,10)7-8/h1H,4-7H2,2H3,(H,9,10)
InChIKeyRJHHJKQARVCWCQ-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide?
The IUPAC name of 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide (CID 89442204) is 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide?
The canonical SMILES for 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide is C#CC1(C)CCCP(=O)(O)C1.
What is the InChIKey of 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide?
The InChIKey is RJHHJKQARVCWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O2P/c1-3-8(2)5-4-6-11(9,10)7-8/h1H,4-7H2,2H3,(H,9,10).
What are the key properties of 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide?
3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide has a molecular weight of 172.16 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-hydroxy-3-methyl-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 89442204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).