2,2-dimethyl-N-octylcyclopropane-1-carboxamide

• ChemBase ID: 81864
• Molecular Formular: C14H27NO
• Molecular Mass: 225.37028
• Monoisotopic Mass: 225.20926449
• SMILES: O=C(C1C(C1)(C)C)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=O)C1CC1(C)C
• InChI: InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-15-13(16)12-11-14(12,2)3/h12H,4-11H2,1-3H3,(H,15,16)
• InChIKey: KHKNSSJZBOOSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-octylcyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-octylcyclopropane-1-carboxamide
• Synonyms: N1-octyl-2,2-dimethylcyclopropane-1-carboxamide

Database IDs

• MDL Number: MFCD00219301
• PubChem SID: 162068983
• PubChem CID: 2777859

CALCULATED PROPERTIES

• Acid pKa: 16.460207
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6624227
• LogD (pH = 7.4): 3.6624238
• Log P: 3.6624238
• Molar Refractivity: 68.0631 cm^3
• Polarizability: 27.001234 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true