2-(oxolan-3-ylmethoxy)acetic acid

• ChemBase ID: 276632
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(=O)(O)COCC1COCC1
• Canonical SMILES: OC(=O)COCC1COCC1
• InChI: InChI=1S/C7H12O4/c8-7(9)5-11-4-6-1-2-10-3-6/h6H,1-5H2,(H,8,9)
• InChIKey: GIZAGQSWSQRRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14696648
• PubChem SID: 164332542
• PubChem CID: 54594278

CALCULATED PROPERTIES

• Acid pKa: 3.9078927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.976781
• LogD (pH = 7.4): -3.588188
• Log P: -0.37869236
• Molar Refractivity: 37.6908 cm^3
• Polarizability: 14.912783 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.569

Product Information

• Purity: 95%