11-(1,4-dioxan-2-yl)undecanoic acid

• ChemBase ID: 119160
• Molecular Formular: C15H28O4
• Molecular Mass: 272.38042
• Monoisotopic Mass: 272.19875938
• SMILES: C(=O)(O)CCCCCCCCCCC1OCCOC1
• Canonical SMILES: OC(=O)CCCCCCCCCCC1OCCOC1
• InChI: InChI=1S/C15H28O4/c16-15(17)10-8-6-4-2-1-3-5-7-9-14-13-18-11-12-19-14/h14H,1-13H2,(H,16,17)
• InChIKey: YZVDRCFTSWHOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1,4-dioxan-2-yl)undecanoic acid
• IUPAC Traditional name: 11-(1,4-dioxan-2-yl)undecanoic acid
• Synonyms: 11-(1,4-dioxan-2-yl)undecanoic acid

Database IDs

• PubChem SID: 162107342
• PubChem CID: 2837671

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.870217
• LogD (pH = 7.4): 1.1110821
• Log P: 3.5260227
• Molar Refractivity: 74.1042 cm^3
• Polarizability: 29.53844 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds