lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

C11H13LiO5 — CID 169087780

IUPAClithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])OC2C=CC1CC2.[Li+]
InChIInChI=1S/C11H14O5.Li/c1-2-15-10(14)11(9(12)13)7-3-5-8(16-11)6-4-7;/h3,5,7-8H,2,4,6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyXLDCLHQHWBIAQQ-UHFFFAOYSA-M
MW232.16 g/mol
LogP-3.59
Rot. Bonds3

About lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 169087780) has the molecular formula C11H13LiO5 and a molecular weight of 232.16 g/mol. Its IUPAC name is lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Namelithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID169087780
Molecular FormulaC11H13LiO5
Molecular Weight232.16 g/mol
Exact Mass232.09
IUPAC Namelithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])OC2C=CC1CC2.[Li+]
InChIInChI=1S/C11H14O5.Li/c1-2-15-10(14)11(9(12)13)7-3-5-8(16-11)6-4-7;/h3,5,7-8H,2,4,6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyXLDCLHQHWBIAQQ-UHFFFAOYSA-M
XLogP-3.59
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 5-3.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 169087780) is lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)C1(C(=O)[O-])OC2C=CC1CC2.[Li+].
What is the InChIKey of lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is XLDCLHQHWBIAQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O5.Li/c1-2-15-10(14)11(9(12)13)7-3-5-8(16-11)6-4-7;/h3,5,7-8H,2,4,6H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 232.16 g/mol, XLogP of -3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-ethoxycarbonyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 169087780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).