3-ethylpentanoic acid

• ChemBase ID: 237299
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(=O)(CC(CC)CC)O
• Canonical SMILES: CCC(CC(=O)O)CC
• InChI: InChI=1S/C7H14O2/c1-3-6(4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: ATUUSOSLBXVJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentanoic acid
• IUPAC Traditional name: 3-ethylpentanoic acid
• Synonyms: 3-ethylpentanoic acid

Database IDs

• MDL Number: MFCD01709232
• PubChem SID: 164293209
• PubChem CID: 134460

CALCULATED PROPERTIES

• Acid pKa: 5.144052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5837127
• LogD (pH = 7.4): -0.13789544
• Log P: 2.0979152
• Molar Refractivity: 35.6222 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%