4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile

• ChemBase ID: 80301
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: N#CCCC(=C)C1C(CCC(=O)C)C(C1)(C)C
• Canonical SMILES: N#CCCC(=C)C1CC(C1CCC(=O)C)(C)C
• InChI: InChI=1S/C15H23NO/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14H,1,5-8,10H2,2-4H3
• InChIKey: RVBKTOCMDDHDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile
• IUPAC Traditional name: 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile
• Synonyms: 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile

Database IDs

• MDL Number: MFCD00829760
• PubChem SID: 162067421
• PubChem CID: 2775996

CALCULATED PROPERTIES

• Acid pKa: 19.639662
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8486865
• LogD (pH = 7.4): 2.8486865
• Log P: 2.8486865
• Molar Refractivity: 69.7172 cm^3
• Polarizability: 27.30605 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true