5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide

C9H11O2P — CID 89442125

IUPAC5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CCP(C)(=O)OC1C#C
InChIInChI=1S/C9H11O2P/c1-4-8-6-7-12(3,10)11-9(8)5-2/h1-2,8-9H,6-7H2,3H3
InChIKeyKOWDHEPCVCKMKS-UHFFFAOYSA-N
MW182.16 g/mol
LogP1.57
Rot. Bonds

About 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide

5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 89442125) has the molecular formula C9H11O2P and a molecular weight of 182.16 g/mol. Its IUPAC name is 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID89442125
Molecular FormulaC9H11O2P
Molecular Weight182.16 g/mol
Exact Mass182.05
IUPAC Name5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1CCP(C)(=O)OC1C#C
InChIInChI=1S/C9H11O2P/c1-4-8-6-7-12(3,10)11-9(8)5-2/h1-2,8-9H,6-7H2,3H3
InChIKeyKOWDHEPCVCKMKS-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 51.57
H-Bond Donors ≤ 50
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 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide (CID 89442125) is 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1CCP(C)(=O)OC1C#C.
What is the InChIKey of 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is KOWDHEPCVCKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O2P/c1-4-8-6-7-12(3,10)11-9(8)5-2/h1-2,8-9H,6-7H2,3H3.
What are the key properties of 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide?
5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 182.16 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethynyl-2-methyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 89442125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).