N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide

• ChemBase ID: 127746
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O
• Canonical SMILES: C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(O)(C)C
• InChI: InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)
• InChIKey: LHFKHAVGGJJQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
• IUPAC Traditional name: hydroxy α sanshool
• Synonyms: Hydroxy alpha sanshool

Database IDs

• CAS Number: 83883-10-7
• PubChem SID: 162222064
• PubChem CID: 10084135; 10220912
• Chemspider ID: 39144022
• Wikipedia Title: Hydroxy_alpha_sanshool

CALCULATED PROPERTIES

• Acid pKa: 14.976153
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8139088
• LogD (pH = 7.4): 2.8141468
• Log P: 2.8141499
• Molar Refractivity: 85.1909 cm^3
• Polarizability: 31.073193 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true