lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate

C6H5LiO4 — CID 87764961

IUPAClithium 2-ethoxy-3,4-dioxocyclobuten-1-olate
SMILESCCOc1c([O-])c(=O)c1=O.[Li+]
InChIInChI=1S/C6H6O4.Li/c1-2-10-6-4(8)3(7)5(6)9;/h8H,2H2,1H3;/q;+1/p-1
InChIKeyGQNJNNQPRJSDRX-UHFFFAOYSA-M
MW148.04 g/mol
LogP-4.24
Rot. Bonds2

About lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate

lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate (PubChem CID 87764961) has the molecular formula C6H5LiO4 and a molecular weight of 148.04 g/mol. Its IUPAC name is lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate.

Molecular Properties

Compound Namelithium 2-ethoxy-3,4-dioxocyclobuten-1-olate
PubChem CID87764961
Molecular FormulaC6H5LiO4
Molecular Weight148.04 g/mol
Exact Mass148.03
IUPAC Namelithium 2-ethoxy-3,4-dioxocyclobuten-1-olate
SMILESCCOc1c([O-])c(=O)c1=O.[Li+]
InChIInChI=1S/C6H6O4.Li/c1-2-10-6-4(8)3(7)5(6)9;/h8H,2H2,1H3;/q;+1/p-1
InChIKeyGQNJNNQPRJSDRX-UHFFFAOYSA-M
XLogP-4.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.04
LogP ≤ 5-4.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate?
The IUPAC name of lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate (CID 87764961) is lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate.
What is the SMILES notation for lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate?
The canonical SMILES for lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate is CCOc1c([O-])c(=O)c1=O.[Li+].
What is the InChIKey of lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate?
The InChIKey is GQNJNNQPRJSDRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4.Li/c1-2-10-6-4(8)3(7)5(6)9;/h8H,2H2,1H3;/q;+1/p-1.
What are the key properties of lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate?
lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate has a molecular weight of 148.04 g/mol, XLogP of -4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-ethoxy-3,4-dioxocyclobuten-1-olate is sourced from PubChem (CID 87764961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).