3-ethyl-2-methylpentanoic acid

• ChemBase ID: 244554
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(C(C(CC)CC)C)O
• Canonical SMILES: CCC(C(C(=O)O)C)CC
• InChI: InChI=1S/C8H16O2/c1-4-7(5-2)6(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
• InChIKey: APZRHSSXERCEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methylpentanoic acid
• IUPAC Traditional name: 3-ethyl-2-methylpentanoic acid
• Synonyms: 3-ethyl-2-methylpentanoic acid

Database IDs

• MDL Number: MFCD22628546
• PubChem SID: 164300464
• PubChem CID: 19689074

CALCULATED PROPERTIES

• Acid pKa: 5.1443753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1269233
• LogD (pH = 7.4): 0.4053961
• Log P: 2.6409016
• Molar Refractivity: 40.1967 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): 2.63

Product Information

• Purity: 95%