3-(butan-2-yloxy)benzoic acid

• ChemBase ID: 122604
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1cc(OC(CC)C)ccc1)O
• Canonical SMILES: CCC(Oc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-3-8(2)14-10-6-4-5-9(7-10)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: IAQNJTPPIHLAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-(sec-butoxy)benzoic acid
• Synonyms: 3-(sec-butoxy)benzoic acid

Database IDs

• PubChem SID: 162216957
• PubChem CID: 2771975

CALCULATED PROPERTIES

• Acid pKa: 3.8377259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1032952
• LogD (pH = 7.4): -0.47558728
• Log P: 2.7690628
• Molar Refractivity: 53.4688 cm^3
• Polarizability: 20.697947 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true