2-(3-methoxypropoxy)acetic acid

• ChemBase ID: 246824
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C(=O)(O)COCCCOC
• Canonical SMILES: COCCCOCC(=O)O
• InChI: InChI=1S/C6H12O4/c1-9-3-2-4-10-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: CRVKIJPJIYEYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropoxy)acetic acid
• IUPAC Traditional name: (3-methoxypropoxy)acetic acid
• Synonyms: 2-(3-methoxypropoxy)acetic acid

Database IDs

• MDL Number: MFCD12819545
• PubChem SID: 164302734
• PubChem CID: 15122313

CALCULATED PROPERTIES

• Acid pKa: 4.0179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8767871
• LogD (pH = 7.4): -3.533196
• Log P: -0.38448304
• Molar Refractivity: 35.006 cm^3
• Polarizability: 13.797927 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%