3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide

C9H11O2P — CID 89442127

IUPAC3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide
SMILESC#CC1CCP(=O)(O)CC1C#C
InChIInChI=1S/C9H11O2P/c1-3-8-5-6-12(10,11)7-9(8)4-2/h1-2,8-9H,5-7H2,(H,10,11)
InChIKeyOABULBMUEOQOTL-UHFFFAOYSA-N
MW182.16 g/mol
LogP1.16
Rot. Bonds

About 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide

3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide (PubChem CID 89442127) has the molecular formula C9H11O2P and a molecular weight of 182.16 g/mol. Its IUPAC name is 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide
PubChem CID89442127
Molecular FormulaC9H11O2P
Molecular Weight182.16 g/mol
Exact Mass182.05
IUPAC Name3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide
SMILESC#CC1CCP(=O)(O)CC1C#C
InChIInChI=1S/C9H11O2P/c1-3-8-5-6-12(10,11)7-9(8)4-2/h1-2,8-9H,5-7H2,(H,10,11)
InChIKeyOABULBMUEOQOTL-UHFFFAOYSA-N
XLogP1.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 51.16
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 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide?
The IUPAC name of 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide (CID 89442127) is 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide?
The canonical SMILES for 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide is C#CC1CCP(=O)(O)CC1C#C.
What is the InChIKey of 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide?
The InChIKey is OABULBMUEOQOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O2P/c1-3-8-5-6-12(10,11)7-9(8)4-2/h1-2,8-9H,5-7H2,(H,10,11).
What are the key properties of 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide?
3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide has a molecular weight of 182.16 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethynyl-1-hydroxy-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 89442127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).