2-ethyl-2-methyloctanoic acid

• ChemBase ID: 283352
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: C(=O)(C(CC)(CCCCCC)C)O
• Canonical SMILES: CCCCCCC(C(=O)O)(CC)C
• InChI: InChI=1S/C11H22O2/c1-4-6-7-8-9-11(3,5-2)10(12)13/h4-9H2,1-3H3,(H,12,13)
• InChIKey: QJPPPIFMLKUMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methyloctanoic acid
• IUPAC Traditional name: 2-ethyl-2-methyloctanoic acid
• Synonyms: 2-ethyl-2-methyloctanoic acid

Database IDs

• MDL Number: MFCD02258641
• PubChem SID: 180668883
• PubChem CID: 13156776

CALCULATED PROPERTIES

• Acid pKa: 5.190555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.761115
• LogD (pH = 7.4): 2.0517883
• Log P: 4.2436028
• Molar Refractivity: 53.9521 cm^3
• Polarizability: 21.497852 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.217

Product Information

• Purity: 95%