2-hexanamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 234803
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)CCCCC)C(=O)O
• Canonical SMILES: CCCCCC(=O)Nc1cc(OC)c(cc1C(=O)O)OC
• InChI: InChI=1S/C15H21NO5/c1-4-5-6-7-14(17)16-11-9-13(21-3)12(20-2)8-10(11)15(18)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: CDHIJNJDYXMSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexanamido-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-hexanamido-4,5-dimethoxybenzoic acid
• Synonyms: 2-(hexanoylamino)-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD06337030
• PubChem SID: 164290713
• PubChem CID: 2120306

CALCULATED PROPERTIES

• Acid pKa: 3.6233287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3645899
• LogD (pH = 7.4): -0.09731748
• Log P: 3.2374384
• Molar Refractivity: 79.5335 cm^3
• Polarizability: 29.989134 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.594

Product Information

• Purity: 95%