3-dodecanamidobenzoic acid

• ChemBase ID: 56198
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C(=O)(c1cc(ccc1)NC(=O)CCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-14-18(21)20-17-13-11-12-16(15-17)19(22)23/h11-13,15H,2-10,14H2,1H3,(H,20,21)(H,22,23)
• InChIKey: VIUQAJGCGOXPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-dodecanamidobenzoic acid
• IUPAC Traditional name: 3-dodecanamidobenzoic acid
• Synonyms: 3-(Dodecanoylamino)benzoic acid

Database IDs

• CAS Number: 79564-74-2
• MDL Number: MFCD00183873
• PubChem SID: 162060961
• PubChem CID: 586148

CALCULATED PROPERTIES

• Acid pKa: 3.9196687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.98345
• LogD (pH = 7.4): 2.3668742
• Log P: 5.570193
• Molar Refractivity: 94.2131 cm^3
• Polarizability: 35.944077 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false