N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyldec-6-enamide

• ChemBase ID: 127712
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)CC
• Canonical SMILES: CCC(/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C19H29NO3/c1-4-15(2)9-7-5-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)
• InChIKey: MLJGZARGNROKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyldec-6-enamide
• IUPAC Traditional name: N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyldec-6-enamide
• Synonyms: Homocapsaicin; N-Vanillyl-9-methyldec-7-(E)-enamidn; trans-N-Vanillyl-9-methyldec-7-enamidn; N-(4-Hydroxy-3-methoxybenzyl)-9-methyldec-trans-7-enamidn; Vanillylamide of 9-methyldec-trans-7-enoic acin; HC; Homocapsaicin

Database IDs

• CAS Number: 58493-48-4
• PubChem SID: 162222030
• PubChem CID: 11674147
• Chemspider ID: 9848876
• Wikipedia Title: Homocapsaicin

CALCULATED PROPERTIES

• Acid pKa: 9.928692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1942215
• LogD (pH = 7.4): 4.192963
• Log P: 4.194238
• Molar Refractivity: 94.9184 cm^3
• Polarizability: 36.513744 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true