3-amino-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 181772
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C1(=C(CC(CC1=O)(C)C)N)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(N)CC(CC1=O)(C)C
• InChI: InChI=1S/C12H19NO2/c1-4-5-9(14)11-8(13)6-12(2,3)7-10(11)15/h4-7,13H2,1-3H3
• InChIKey: GJFIATADXXQWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-amino-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• PubChem SID: 164237682
• PubChem CID: 788263

CALCULATED PROPERTIES

• Acid pKa: 19.226196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6633795
• LogD (pH = 7.4): 1.6710235
• Log P: 1.6711218
• Molar Refractivity: 60.9215 cm^3
• Polarizability: 23.142635 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds