3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-one

• ChemBase ID: 247133
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: C1(=C(C)C)C(=O)C=C(CC1)C
• Canonical SMILES: CC1=CC(=O)C(=C(C)C)CC1
• InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3
• InChIKey: HKZQJZIFODOLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-one
• IUPAC Traditional name: piperitenone
• Synonyms: 3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD02185425
• PubChem SID: 164303043
• PubChem CID: 381152

CALCULATED PROPERTIES

• Acid pKa: 18.604195
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.810683
• LogD (pH = 7.4): 2.810683
• Log P: 2.810683
• Molar Refractivity: 47.9561 cm^3
• Polarizability: 18.023672 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%