methyl 3-hydroxyoxolane-3-carboxylate

• ChemBase ID: 237858
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C1(C(=O)OC)(CCOC1)O
• Canonical SMILES: COC(=O)C1(O)COCC1
• InChI: InChI=1S/C6H10O4/c1-9-5(7)6(8)2-3-10-4-6/h8H,2-4H2,1H3
• InChIKey: QPRKVXUJICVISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxyoxolane-3-carboxylate
• IUPAC Traditional name: methyl 3-hydroxyoxolane-3-carboxylate
• Synonyms: methyl 3-hydroxyoxolane-3-carboxylate

Database IDs

• MDL Number: MFCD18333902
• PubChem SID: 164293768
• PubChem CID: 63333090

CALCULATED PROPERTIES

• Acid pKa: 11.544764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7653266
• LogD (pH = 7.4): -0.76535726
• Log P: -0.7653262
• Molar Refractivity: 32.7649 cm^3
• Polarizability: 13.266413 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.646

Product Information

• Purity: 95%