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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Related Compounds

Platinum(II),1-cyclobutanedicarboxylato)diammine-, cis-
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Caronplatin, 4
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Azane;cyclobutane-1,1-dicarboxylic acid;platinum
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Isobutylmalonic acid
CID 78069
n-Propylmalonic acid
CID 12027
Cyclobutane dicarboxylate platinum (II)
CID 2567
Lopac-C-2538
CID 6603770
Azanide;cyclobutane-1,1-dicarboxylic acid;platinum(2+)
CID 24195796
CID 25199580
CID 25199580
(OC-6-33)-Diammine(1,1-cyclobutanedicarboxylato-kappaO,kappaO''-(2-))dihydroxyplatinum
CID 133979
Cyclobutane-1,1,3,3-tetracarboxylic Acid
CID 3519305
1-(Ethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 10559105

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).