2-butyl-3-methylcyclopent-2-en-1-one

• ChemBase ID: 86273
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: O=C1C(=C(CC1)C)CCCC
• Canonical SMILES: CCCCC1=C(C)CCC1=O
• InChI: InChI=1S/C10H16O/c1-3-4-5-9-8(2)6-7-10(9)11/h3-7H2,1-2H3
• InChIKey: SHRWKGXPNYYGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-3-methylcyclopent-2-en-1-one
• IUPAC Traditional name: 2-butyl-3-methylcyclopent-2-en-1-one
• Synonyms: 2-butyl-3-methylcyclopent-2-en-1-one

Database IDs

• MDL Number: MFCD01567190
• PubChem SID: 162073389
• PubChem CID: 346254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.014067
• LogD (pH = 7.4): 3.014067
• Log P: 3.014067
• Molar Refractivity: 47.1818 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true