N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide

• ChemBase ID: 128659
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: CC(C)CCCCCC(=O)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)CCCCCC(C)C)ccc1O
• InChI: InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)
• InChIKey: VQEONGKQWIFHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide
• IUPAC Traditional name: nordihydrocapsaicin
• Synonyms: N-[(4-Hydroxy-3-methoxyphenyl)methyl]- 7-methyloctanamide; Nordihydrocapsaicie; N-Vanillyl-7-methyloctanamide; Vanillylamide of 7-methyloctanoic acie; NDHC; Nordihydrocapsaicin

Database IDs

• CAS Number: 28789-35-7
• PubChem SID: 162222966
• PubChem CID: 168836
• Wikipedia Title: Nordihydrocapsaicin

CALCULATED PROPERTIES

• Acid pKa: 9.928692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.667006
• LogD (pH = 7.4): 3.6657474
• Log P: 3.6670225
• Molar Refractivity: 84.5998 cm^3
• Polarizability: 33.069572 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: negligible in water