2-ethyloctanoic acid

• ChemBase ID: 276166
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C(=O)(C(CC)CCCCCC)O
• Canonical SMILES: CCCCCCC(C(=O)O)CC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• InChIKey: DMUXSGAKEXSNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyloctanoic acid
• IUPAC Traditional name: 2-ethyloctanoic acid
• Synonyms: 2-ethyloctanoic acid

Database IDs

• MDL Number: MFCD02258649
• PubChem SID: 164332076
• PubChem CID: 91342

CALCULATED PROPERTIES

• Acid pKa: 5.210441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2183306
• LogD (pH = 7.4): 1.5146462
• Log P: 3.6875885
• Molar Refractivity: 49.4511 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.818

Product Information

• Purity: 95%