4-methoxypentanoate

• ChemBase ID: 180547
• Molecular Formular: C6H11O3-
• Molecular Mass: 131.14974
• Monoisotopic Mass: 131.07081921
• SMILES: C(=O)(CCC(C)OC)[O-]
• Canonical SMILES: [O-]C(=O)CCC(OC)C
• InChI: InChI=1S/C6H12O3/c1-5(9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
• InChIKey: NNADTHRVGBWACO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypentanoate
• IUPAC Traditional name: 4-methoxypentanoate
• Synonyms: 2-Methoxypropylacetate

Database IDs

• PubChem SID: 164236457
• PubChem CID: 21651302

CALCULATED PROPERTIES

• Acid pKa: 4.7088213
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3107139
• LogD (pH = 7.4): -2.0884316
• Log P: 0.5447817
• Molar Refractivity: 43.8074 cm^3
• Polarizability: 12.927431 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true