2,3-dimethyl-5-methylidenecyclopent-2-en-1-one

• ChemBase ID: 128377
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: O=C1C(=C)CC(=C1C)C
• Canonical SMILES: CC1=C(C)C(=O)C(=C)C1
• InChI: InChI=1S/C8H10O/c1-5-4-6(2)8(9)7(5)3/h2,4H2,1,3H3
• InChIKey: YDXIEAHUYZKJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-methylidenecyclopent-2-en-1-one
• IUPAC Traditional name: methylenomycin B
• Synonyms: Methylenomycin B

Database IDs

• CAS Number: 52775-77-6
• PubChem SID: 162222685
• PubChem CID: 3040648
• Chemspider ID: 2303992
• Wikipedia Title: Methylenomycin_B

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1316686
• LogD (pH = 7.4): 2.1316686
• Log P: 2.1316686
• Molar Refractivity: 37.7567 cm^3
• Polarizability: 14.332296 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true