lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate

C6H8LiO5P — CID 130449300

IUPAClithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate
SMILESC#CC(C)OP(=O)([O-])C(=O)OC.[Li+]
InChIInChI=1S/C6H9O5P.Li/c1-4-5(2)11-12(8,9)6(7)10-3;/h1,5H,2-3H3,(H,8,9);/q;+1/p-1
InChIKeyJLDGOOYABLJWOS-UHFFFAOYSA-M
MW198.04 g/mol
LogP-2.65
Rot. Bonds3

About lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate

lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate (PubChem CID 130449300) has the molecular formula C6H8LiO5P and a molecular weight of 198.04 g/mol. Its IUPAC name is lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate.

Molecular Properties

Compound Namelithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate
PubChem CID130449300
Molecular FormulaC6H8LiO5P
Molecular Weight198.04 g/mol
Exact Mass198.03
IUPAC Namelithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate
SMILESC#CC(C)OP(=O)([O-])C(=O)OC.[Li+]
InChIInChI=1S/C6H9O5P.Li/c1-4-5(2)11-12(8,9)6(7)10-3;/h1,5H,2-3H3,(H,8,9);/q;+1/p-1
InChIKeyJLDGOOYABLJWOS-UHFFFAOYSA-M
XLogP-2.65
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.04
LogP ≤ 5-2.65
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-yloxy(methoxycarbonyl)phosphinate?
The IUPAC name of lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate (CID 130449300) is lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate.
What is the SMILES notation for lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate?
The canonical SMILES for lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate is C#CC(C)OP(=O)([O-])C(=O)OC.[Li+].
What is the InChIKey of lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate?
The InChIKey is JLDGOOYABLJWOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9O5P.Li/c1-4-5(2)11-12(8,9)6(7)10-3;/h1,5H,2-3H3,(H,8,9);/q;+1/p-1.
What are the key properties of lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate?
lithium but-3-yn-2-yloxy(methoxycarbonyl)phosphinate has a molecular weight of 198.04 g/mol, XLogP of -2.65, 3 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-yloxy(methoxycarbonyl)phosphinate is sourced from PubChem (CID 130449300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).