3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide

C10H13O2P — CID 89446725

IUPAC3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide
SMILESC#CC1CC(C#C)CP(=O)(OC)C1
InChIInChI=1S/C10H13O2P/c1-4-9-6-10(5-2)8-13(11,7-9)12-3/h1-2,9-10H,6-8H2,3H3
InChIKeyJKKBTZJVPSNZIV-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.81
Rot. Bonds1

About 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide

3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide (PubChem CID 89446725) has the molecular formula C10H13O2P and a molecular weight of 196.19 g/mol. Its IUPAC name is 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide
PubChem CID89446725
Molecular FormulaC10H13O2P
Molecular Weight196.19 g/mol
Exact Mass196.07
IUPAC Name3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide
SMILESC#CC1CC(C#C)CP(=O)(OC)C1
InChIInChI=1S/C10H13O2P/c1-4-9-6-10(5-2)8-13(11,7-9)12-3/h1-2,9-10H,6-8H2,3H3
InChIKeyJKKBTZJVPSNZIV-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 51.81
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 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide?
The IUPAC name of 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide (CID 89446725) is 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide?
The canonical SMILES for 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide is C#CC1CC(C#C)CP(=O)(OC)C1.
What is the InChIKey of 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide?
The InChIKey is JKKBTZJVPSNZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O2P/c1-4-9-6-10(5-2)8-13(11,7-9)12-3/h1-2,9-10H,6-8H2,3H3.
What are the key properties of 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide?
3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide has a molecular weight of 196.19 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethynyl-1-methoxy-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 89446725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).