6-[(2E)-3-(furan-2-yl)prop-2-enamido]hexanoic acid

• ChemBase ID: 13842
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(/C=C/C(=O)NCCCCCC(=O)O)ccco1
• Canonical SMILES: OC(=O)CCCCCNC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C13H17NO4/c15-12(8-7-11-5-4-10-18-11)14-9-3-1-2-6-13(16)17/h4-5,7-8,10H,1-3,6,9H2,(H,14,15)(H,16,17)/b8-7+
• InChIKey: XXFXSGLCBNBRPM-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(furan-2-yl)prop-2-enamido]hexanoic acid
• IUPAC Traditional name: 6-[(2E)-3-(furan-2-yl)prop-2-enamido]hexanoic acid
• Synonyms: 6-{[(2E)-3-(2-Furyl)prop-2-enoyl]amino}-hexanoic acid

Database IDs

• MDL Number: MFCD00434307
• PubChem SID: 160977149
• PubChem CID: 5750692

CALCULATED PROPERTIES

• Acid pKa: 4.5018215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46712744
• LogD (pH = 7.4): -1.3018656
• Log P: 1.5058609
• Molar Refractivity: 66.9107 cm^3
• Polarizability: 25.367846 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false