lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate

C7H10LiO5P — CID 130449098

IUPAClithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate
SMILESC#CC(C)OC(=O)P(=O)([O-])OCC.[Li+]
InChIInChI=1S/C7H11O5P.Li/c1-4-6(3)12-7(8)13(9,10)11-5-2;/h1,6H,5H2,2-3H3,(H,9,10);/q;+1/p-1
InChIKeyNQIWDIGXVZRMBU-UHFFFAOYSA-M
MW212.07 g/mol
LogP-2.26
Rot. Bonds4

About lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate

lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate (PubChem CID 130449098) has the molecular formula C7H10LiO5P and a molecular weight of 212.07 g/mol. Its IUPAC name is lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate.

Molecular Properties

Compound Namelithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate
PubChem CID130449098
Molecular FormulaC7H10LiO5P
Molecular Weight212.07 g/mol
Exact Mass212.04
IUPAC Namelithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate
SMILESC#CC(C)OC(=O)P(=O)([O-])OCC.[Li+]
InChIInChI=1S/C7H11O5P.Li/c1-4-6(3)12-7(8)13(9,10)11-5-2;/h1,6H,5H2,2-3H3,(H,9,10);/q;+1/p-1
InChIKeyNQIWDIGXVZRMBU-UHFFFAOYSA-M
XLogP-2.26
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.07
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate?
The IUPAC name of lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate (CID 130449098) is lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate.
What is the SMILES notation for lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate?
The canonical SMILES for lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate is C#CC(C)OC(=O)P(=O)([O-])OCC.[Li+].
What is the InChIKey of lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate?
The InChIKey is NQIWDIGXVZRMBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11O5P.Li/c1-4-6(3)12-7(8)13(9,10)11-5-2;/h1,6H,5H2,2-3H3,(H,9,10);/q;+1/p-1.
What are the key properties of lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate?
lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate has a molecular weight of 212.07 g/mol, XLogP of -2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium but-3-yn-2-yloxycarbonyl(ethoxy)phosphinate is sourced from PubChem (CID 130449098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).