5,5-dimethyl-3-(piperazin-1-yl)cyclohex-2-en-1-one

• ChemBase ID: 16392
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: C1(=CC(=O)CC(C1)(C)C)N1CCNCC1
• Canonical SMILES: O=C1C=C(CC(C1)(C)C)N1CCNCC1
• InChI: InChI=1S/C12H20N2O/c1-12(2)8-10(7-11(15)9-12)14-5-3-13-4-6-14/h7,13H,3-6,8-9H2,1-2H3
• InChIKey: CLZCCWWVXDLTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-(piperazin-1-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: 5,5-dimethyl-3-(piperazin-1-yl)cyclohex-2-en-1-one
• Synonyms: 5,5-Dimethyl-3-piperazin-1-yl-cyclohex-2-enone

Database IDs

• MDL Number: MFCD00692232
• PubChem SID: 160979699
• PubChem CID: 648131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2101674
• LogD (pH = 7.4): -0.84110963
• Log P: 0.88884866
• Molar Refractivity: 62.8929 cm^3
• Polarizability: 23.867317 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false