N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide

• ChemBase ID: 127715
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: O=C(NCc1cc(OC)c(O)cc1)CCCCCCCC(C)C
• Canonical SMILES: COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O
• InChI: InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)
• InChIKey: AKDLSISGGARWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide
• IUPAC Traditional name: N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide
• Synonyms: Homodihydrocapsaicin; N-Vanillyl-9-methyldecanamidn; Vanillylamide of 9-methyldecanoic acin; HDHC; Homodihydrocapsaicin

Database IDs

• CAS Number: 279-06-5
• PubChem SID: 162222033
• PubChem CID: 3084336
• Chemspider ID: 2341417
• Wikipedia Title: Homodihydrocapsaicin

CALCULATED PROPERTIES

• Acid pKa: 9.928691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5561433
• LogD (pH = 7.4): 4.5548844
• Log P: 4.55616
• Molar Refractivity: 93.8018 cm^3
• Polarizability: 36.753918 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true