zinc cyclobutane-1,1-dicarboxylate

C6H6O4Zn — CID 175896240

IUPACzinc cyclobutane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CCC1.[Zn+2]
InChIInChI=1S/C6H8O4.Zn/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyACRMLSXAILBZEJ-UHFFFAOYSA-L
MW207.50 g/mol
LogP-2.35
Rot. Bonds2

About zinc cyclobutane-1,1-dicarboxylate

zinc cyclobutane-1,1-dicarboxylate (PubChem CID 175896240) has the molecular formula C6H6O4Zn and a molecular weight of 207.50 g/mol. Its IUPAC name is zinc cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namezinc cyclobutane-1,1-dicarboxylate
PubChem CID175896240
Molecular FormulaC6H6O4Zn
Molecular Weight207.50 g/mol
Exact Mass205.96
IUPAC Namezinc cyclobutane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CCC1.[Zn+2]
InChIInChI=1S/C6H8O4.Zn/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyACRMLSXAILBZEJ-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 ≤ 500207.50
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

copper cyclobutane-1,1-dicarboxylate
CID 70616002
oxidanium;azane;cyclobutane-1,1-dicarboxylate;platinum(2+)
CID 178184441
tris(cyclohexane-1,1-dicarboxylate);molybdenum
CID 173220469
azane;bis(1-carboxycyclobutane-1-carboxylate);platinum(2+)
CID 10301374
azane;cyclobutane-1,1-dicarboxylate;2-methylpropan-1-amine;platinum(2+)
CID 10048146
cyclobutane-1,1-dicarboxylate;4-[1,2-diamino-2-(4-hydroxyphenyl)ethyl]phenol;platinum(2+)
CID 88681091
cyclohexane-1,1,2,2,3,3-hexacarboxylate
CID 18515415
gallium tris(1-methylcyclopentane-1-carboxylate)
CID 22604540
CID 69418768
CID 69418768
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclopentane-1,1-dicarboxylic acid;dihydrobromide
CID 90449229

Frequently Asked Questions

What is the IUPAC name of zinc cyclobutane-1,1-dicarboxylate?
The IUPAC name of zinc cyclobutane-1,1-dicarboxylate (CID 175896240) is zinc cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for zinc cyclobutane-1,1-dicarboxylate?
The canonical SMILES for zinc cyclobutane-1,1-dicarboxylate is O=C([O-])C1(C(=O)[O-])CCC1.[Zn+2].
What is the InChIKey of zinc cyclobutane-1,1-dicarboxylate?
The InChIKey is ACRMLSXAILBZEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O4.Zn/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 zinc cyclobutane-1,1-dicarboxylate?
zinc cyclobutane-1,1-dicarboxylate has a molecular weight of 207.50 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 zinc cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 175896240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).