1-methylcyclopenta-1,3-diene

• ChemBase ID: 128354
• Molecular Formular: C6H8
• Molecular Mass: 80.12772
• Monoisotopic Mass: 80.06260026
• SMILES: C1=CC=C(C)C1
• Canonical SMILES: CC1=CC=CC1
• InChI: InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3
• InChIKey: NFWSQSCIDYBUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclopenta-1,3-diene
• IUPAC Traditional name: methylcyclopentadiene
• Synonyms: Methylcyclopentadiene

Database IDs

• PubChem SID: 162222662
• PubChem CID: 66775
• Chemspider ID: 60141
• Wikipedia Title: Methylcyclopentadiene

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.388786
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7423613
• LogD (pH = 7.4): 1.7423613
• Log P: 1.7423613
• Molar Refractivity: 29.5202 cm^3
• Polarizability: 10.6272135 Å^3