2-methyl-2-propyloctanoic acid

• ChemBase ID: 283323
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: C(=O)(C(CCC)(CCCCCC)C)O
• Canonical SMILES: CCCCCCC(C(=O)O)(CCC)C
• InChI: InChI=1S/C12H24O2/c1-4-6-7-8-10-12(3,9-5-2)11(13)14/h4-10H2,1-3H3,(H,13,14)
• InChIKey: UWLMCYVBNXGUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-propyloctanoic acid
• IUPAC Traditional name: 2-methyl-2-propyloctanoic acid
• Synonyms: 2-methyl-2-propyloctanoic acid

Database IDs

• MDL Number: MFCD16855660
• PubChem SID: 180668854
• PubChem CID: 20390232

CALCULATED PROPERTIES

• Acid pKa: 5.211471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.219593
• LogD (pH = 7.4): 2.5162075
• Log P: 4.6881714
• Molar Refractivity: 58.5531 cm^3
• Polarizability: 23.339931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.746

Product Information

• Purity: 95%