11-(oxolan-2-yl)undecanoic acid

• ChemBase ID: 119158
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C(=O)(O)CCCCCCCCCCC1OCCC1
• Canonical SMILES: OC(=O)CCCCCCCCCCC1CCCO1
• InChI: InChI=1S/C15H28O3/c16-15(17)12-8-6-4-2-1-3-5-7-10-14-11-9-13-18-14/h14H,1-13H2,(H,16,17)
• InChIKey: RVSXGGFKOMJZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(oxolan-2-yl)undecanoic acid
• IUPAC Traditional name: 11-(oxolan-2-yl)undecanoic acid
• Synonyms: 11-(tetrahydrofuran-2-yl)undecanoic acid

Database IDs

• PubChem SID: 162107341
• PubChem CID: 3811116

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.494515
• LogD (pH = 7.4): 1.7353799
• Log P: 4.1503205
• Molar Refractivity: 72.5707 cm^3
• Polarizability: 28.83065 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds