methyl 5-(hydroxymethyl)oxolane-2-carboxylate

• ChemBase ID: 265912
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O1C(C(=O)OC)CCC1CO
• Canonical SMILES: COC(=O)C1CCC(O1)CO
• InChI: InChI=1S/C7H12O4/c1-10-7(9)6-3-2-5(4-8)11-6/h5-6,8H,2-4H2,1H3
• InChIKey: LDWYDEKCIVRELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(hydroxymethyl)oxolane-2-carboxylate
• IUPAC Traditional name: methyl 5-(hydroxymethyl)oxolane-2-carboxylate
• Synonyms: methyl 5-(hydroxymethyl)oxolane-2-carboxylate

Database IDs

• MDL Number: MFCD15209559
• PubChem SID: 164321822
• PubChem CID: 13425812

CALCULATED PROPERTIES

• Acid pKa: 14.67542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26415437
• LogD (pH = 7.4): -0.2641544
• Log P: -0.26415437
• Molar Refractivity: 37.115 cm^3
• Polarizability: 15.079816 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.279

Product Information

• Purity: 95%