dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate

C12H4Li2O4 — CID 163323004

IUPACdilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate
SMILESO=C([O-])C#Cc1ccccc1C#CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C12H6O4.2Li/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16;;/h1-4H,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyRJDRBSZDAUAWNP-UHFFFAOYSA-L
MW226.04 g/mol
LogP-8.10
Rot. Bonds

About dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate

dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate (PubChem CID 163323004) has the molecular formula C12H4Li2O4 and a molecular weight of 226.04 g/mol. Its IUPAC name is dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Namedilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate
PubChem CID163323004
Molecular FormulaC12H4Li2O4
Molecular Weight226.04 g/mol
Exact Mass226.04
IUPAC Namedilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate
SMILESO=C([O-])C#Cc1ccccc1C#CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C12H6O4.2Li/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16;;/h1-4H,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyRJDRBSZDAUAWNP-UHFFFAOYSA-L
XLogP-8.10
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.04
LogP ≤ 5-8.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate?
The IUPAC name of dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate (CID 163323004) is dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate.
What is the SMILES notation for dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate?
The canonical SMILES for dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate is O=C([O-])C#Cc1ccccc1C#CC(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate?
The InChIKey is RJDRBSZDAUAWNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H6O4.2Li/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16;;/h1-4H,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate?
dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate has a molecular weight of 226.04 g/mol, XLogP of -8.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;3-[2-(2-carboxylatoethynyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 163323004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).