4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-one

• ChemBase ID: 130077
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O=C1C=C(C)C2C1(C(C)C)C2
• Canonical SMILES: CC1=CC(=O)C2(C1C2)C(C)C
• InChI: InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3
• InChIKey: LTTVJAQLCIHAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-one
• IUPAC Traditional name: umbellulone
• Synonyms: Thujenone; Thujen-2-one; Umbellulon; Umbellulone

Database IDs

• CAS Number: 24545-81-1
• PubChem SID: 162224362
• PubChem CID: 91195
• Chemspider ID: 82348
• Wikipedia Title: Umbellulone

CALCULATED PROPERTIES

• Acid pKa: 17.283064
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4941232
• LogD (pH = 7.4): 2.4941232
• Log P: 2.4941232
• Molar Refractivity: 45.3922 cm^3
• Polarizability: 17.524591 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true