3-ethoxy-4-methylpentanoic acid

• ChemBase ID: 238100
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(C(=O)O)C(C(C)C)OCC
• Canonical SMILES: CCOC(C(C)C)CC(=O)O
• InChI: InChI=1S/C8H16O3/c1-4-11-7(6(2)3)5-8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
• InChIKey: QTMMKLKTPSAIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-methylpentanoic acid
• IUPAC Traditional name: 3-ethoxy-4-methylpentanoic acid
• Synonyms: 3-ethoxy-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD22375339
• PubChem SID: 164294010
• PubChem CID: 71756090

CALCULATED PROPERTIES

• Acid pKa: 4.8385224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7538754
• LogD (pH = 7.4): -1.0178419
• Log P: 1.5004237
• Molar Refractivity: 41.9595 cm^3
• Polarizability: 16.697071 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%