copper cyclobutane-1,1-dicarboxylate

C6H6CuO4 — CID 70616002

IUPACcopper cyclobutane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CCC1.[Cu+2]
InChIInChI=1S/C6H8O4.Cu/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyXNOMPRBJJHSLSO-UHFFFAOYSA-L
MW205.66 g/mol
LogP-2.35
Rot. Bonds2

About copper cyclobutane-1,1-dicarboxylate

copper cyclobutane-1,1-dicarboxylate (PubChem CID 70616002) has the molecular formula C6H6CuO4 and a molecular weight of 205.66 g/mol. Its IUPAC name is copper cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namecopper cyclobutane-1,1-dicarboxylate
PubChem CID70616002
Molecular FormulaC6H6CuO4
Molecular Weight205.66 g/mol
Exact Mass204.96
IUPAC Namecopper cyclobutane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CCC1.[Cu+2]
InChIInChI=1S/C6H8O4.Cu/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyXNOMPRBJJHSLSO-UHFFFAOYSA-L
XLogP-2.35
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper cyclobutane-1,1-dicarboxylate?
The IUPAC name of copper cyclobutane-1,1-dicarboxylate (CID 70616002) is copper cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for copper cyclobutane-1,1-dicarboxylate?
The canonical SMILES for copper cyclobutane-1,1-dicarboxylate is O=C([O-])C1(C(=O)[O-])CCC1.[Cu+2].
What is the InChIKey of copper cyclobutane-1,1-dicarboxylate?
The InChIKey is XNOMPRBJJHSLSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O4.Cu/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);/q;+2/p-2.
What are the key properties of copper cyclobutane-1,1-dicarboxylate?
copper cyclobutane-1,1-dicarboxylate has a molecular weight of 205.66 g/mol, XLogP of -2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 70616002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).