3-ethyl-4-methylpentanoic acid

• ChemBase ID: 270958
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(CC(C(C)C)CC)O
• Canonical SMILES: CCC(C(C)C)CC(=O)O
• InChI: InChI=1S/C8H16O2/c1-4-7(6(2)3)5-8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
• InChIKey: JOTRMYCCALXLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02258644
• PubChem SID: 164326868
• PubChem CID: 13538957

CALCULATED PROPERTIES

• Acid pKa: 5.1889987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9014028
• LogD (pH = 7.4): 0.19164442
• Log P: 2.3849344
• Molar Refractivity: 40.1708 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%