cyclobutane-1,1-dicarboxylic acid

C6H8O4 — CID 2568

IUPACcyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC1
InChIInChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
InChIKeyCCQPAEQGAVNNIA-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.33
Rot. Bonds2

About cyclobutane-1,1-dicarboxylic acid

cyclobutane-1,1-dicarboxylic acid (PubChem CID 2568) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Namecyclobutane-1,1-dicarboxylic acid
PubChem CID2568
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Namecyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC1
InChIInChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
InChIKeyCCQPAEQGAVNNIA-UHFFFAOYSA-N
XLogP0.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of cyclobutane-1,1-dicarboxylic acid (CID 2568) is cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for cyclobutane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCC1.
What is the InChIKey of cyclobutane-1,1-dicarboxylic acid?
The InChIKey is CCQPAEQGAVNNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10).
What are the key properties of cyclobutane-1,1-dicarboxylic acid?
cyclobutane-1,1-dicarboxylic acid has a molecular weight of 144.13 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 2568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).