CID 68875342

C12H10Cl2Li2O4 — CID 68875342

IUPAC—
SMILESO=C(O)CCC(=O)C=C(O)c1ccc(Cl)c(Cl)c1.[Li].[Li]
InChIInChI=1S/C12H10Cl2O4.2Li/c13-9-3-1-7(5-10(9)14)11(16)6-8(15)2-4-12(17)18;;/h1,3,5-6,16H,2,4H2,(H,17,18);;
InChIKeyYQGFIKJBBWIKNH-UHFFFAOYSA-N
MW303.00 g/mol
LogP2.56
Rot. Bonds5

About CID 68875342

CID 68875342 (PubChem CID 68875342) has the molecular formula C12H10Cl2Li2O4 and a molecular weight of 303.00 g/mol.

Molecular Properties

Compound NameCID 68875342
PubChem CID68875342
Molecular FormulaC12H10Cl2Li2O4
Molecular Weight303.00 g/mol
Exact Mass302.03
IUPAC Name—
SMILESO=C(O)CCC(=O)C=C(O)c1ccc(Cl)c(Cl)c1.[Li].[Li]
InChIInChI=1S/C12H10Cl2O4.2Li/c13-9-3-1-7(5-10(9)14)11(16)6-8(15)2-4-12(17)18;;/h1,3,5-6,16H,2,4H2,(H,17,18);;
InChIKeyYQGFIKJBBWIKNH-UHFFFAOYSA-N
XLogP2.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.00
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 68875342?
The IUPAC name of CID 68875342 (CID 68875342) is not available.
What is the SMILES notation for CID 68875342?
The canonical SMILES for CID 68875342 is O=C(O)CCC(=O)C=C(O)c1ccc(Cl)c(Cl)c1.[Li].[Li].
What is the InChIKey of CID 68875342?
The InChIKey is YQGFIKJBBWIKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O4.2Li/c13-9-3-1-7(5-10(9)14)11(16)6-8(15)2-4-12(17)18;;/h1,3,5-6,16H,2,4H2,(H,17,18);;.
What are the key properties of CID 68875342?
CID 68875342 has a molecular weight of 303.00 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68875342 is sourced from PubChem (CID 68875342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).