cyclobuta-1,3-diene

• ChemBase ID: 126793
• Molecular Formular: C4H4
• Molecular Mass: 52.07456
• Monoisotopic Mass: 52.03130013
• SMILES: C1=CC=C1
• Canonical SMILES: C1=CC=C1
• InChI: InChI=1S/C4H4/c1-2-4-3-1/h1-4H
• InChIKey: HWEQKSVYKBUIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobuta-1,3-diene
• IUPAC Traditional name: cyclobutadiene
• Synonyms: Cyclobutadiene; [4]Annulene; Cyclobutadiene

Database IDs

• CAS Number: 1120-53-2
• PubChem SID: 162221121
• PubChem CID: 136879
• CHEBI ID: 33657
• Chemspider ID: 120626
• Wikipedia Title: Cyclobutadiene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.0544313
• LogD (pH = 7.4): 1.0544313
• Log P: 1.0544313
• Molar Refractivity: 20.6372 cm^3
• Polarizability: 6.9361463 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true