5-(benzyloxy)-4-methylpentanoic acid

• ChemBase ID: 89527
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: O(Cc1ccccc1)CC(C)CCC(=O)O
• Canonical SMILES: CC(COCc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C13H18O3/c1-11(7-8-13(14)15)9-16-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,14,15)
• InChIKey: FUJSQHVWQAVRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-4-methylpentanoic acid
• IUPAC Traditional name: 5-(benzyloxy)-4-methylpentanoic acid
• Synonyms: 5-Benzyloxy-4-methylpentanoic acid 98%

Database IDs

• MDL Number: MFCD02093525
• PubChem SID: 162076407
• PubChem CID: 2737476

CALCULATED PROPERTIES

• Acid pKa: 4.529144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6484392
• LogD (pH = 7.4): -0.12304553
• Log P: 2.6622212
• Molar Refractivity: 62.2367 cm^3
• Polarizability: 24.415905 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant