3-ethenylcyclobutane-1,2-dione

C6H6O2 — CID 70139266

IUPAC3-ethenylcyclobutane-1,2-dione
SMILESC=CC1CC(=O)C1=O
InChIInChI=1S/C6H6O2/c1-2-4-3-5(7)6(4)8/h2,4H,1,3H2
InChIKeyPYNDVYSAXXBARO-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.33
Rot. Bonds1

About 3-ethenylcyclobutane-1,2-dione

3-ethenylcyclobutane-1,2-dione (PubChem CID 70139266) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 3-ethenylcyclobutane-1,2-dione.

Molecular Properties

Compound Name3-ethenylcyclobutane-1,2-dione
PubChem CID70139266
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name3-ethenylcyclobutane-1,2-dione
SMILESC=CC1CC(=O)C1=O
InChIInChI=1S/C6H6O2/c1-2-4-3-5(7)6(4)8/h2,4H,1,3H2
InChIKeyPYNDVYSAXXBARO-UHFFFAOYSA-N
XLogP0.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylcyclobutane-1,2-dione?
The IUPAC name of 3-ethenylcyclobutane-1,2-dione (CID 70139266) is 3-ethenylcyclobutane-1,2-dione.
What is the SMILES notation for 3-ethenylcyclobutane-1,2-dione?
The canonical SMILES for 3-ethenylcyclobutane-1,2-dione is C=CC1CC(=O)C1=O.
What is the InChIKey of 3-ethenylcyclobutane-1,2-dione?
The InChIKey is PYNDVYSAXXBARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-2-4-3-5(7)6(4)8/h2,4H,1,3H2.
What are the key properties of 3-ethenylcyclobutane-1,2-dione?
3-ethenylcyclobutane-1,2-dione has a molecular weight of 110.11 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylcyclobutane-1,2-dione is sourced from PubChem (CID 70139266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).