2-acetamidonon-8-enoic acid

• ChemBase ID: 115962
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(C(NC(=O)C)CCCCCC=C)O
• Canonical SMILES: C=CCCCCCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C11H19NO3/c1-3-4-5-6-7-8-10(11(14)15)12-9(2)13/h3,10H,1,4-8H2,2H3,(H,12,13)(H,14,15)
• InChIKey: ZVOCMVHWFJWMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidonon-8-enoic acid
• IUPAC Traditional name: 2-acetamidonon-8-enoic acid
• Synonyms: 2-(acetylamino)non-8-enoic acid

Database IDs

• MDL Number: MFCD17014859
• PubChem SID: 162101157
• PubChem CID: 16655536

CALCULATED PROPERTIES

• Acid pKa: 4.3337812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48851803
• LogD (pH = 7.4): -1.2566308
• Log P: 1.6815131
• Molar Refractivity: 57.5142 cm^3
• Polarizability: 22.48929 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.687

Product Information

• Purity: 95%