5-methoxy-2-methylpentanoic acid

• ChemBase ID: 247838
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(C(CCCOC)C)O
• Canonical SMILES: COCCCC(C(=O)O)C
• InChI: InChI=1S/C7H14O3/c1-6(7(8)9)4-3-5-10-2/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: JFQGISMJXLOOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methylpentanoic acid
• IUPAC Traditional name: 5-methoxy-2-methylpentanoic acid
• Synonyms: 5-methoxy-2-methylpentanoic acid

Database IDs

• MDL Number: MFCD12794479
• PubChem SID: 164303748
• PubChem CID: 231546

CALCULATED PROPERTIES

• Acid pKa: 4.7564116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3008278
• LogD (pH = 7.4): -1.4757135
• Log P: 1.1157616
• Molar Refractivity: 37.727 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%