methyl 4-hydroxyoxane-4-carboxylate

• ChemBase ID: 238678
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(=O)(C1(CCOCC1)O)OC
• Canonical SMILES: COC(=O)C1(O)CCOCC1
• InChI: InChI=1S/C7H12O4/c1-10-6(8)7(9)2-4-11-5-3-7/h9H,2-5H2,1H3
• InChIKey: YMKUGBABAIVMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxyoxane-4-carboxylate
• IUPAC Traditional name: methyl 4-hydroxyoxane-4-carboxylate
• Synonyms: methyl 4-hydroxyoxane-4-carboxylate

Database IDs

• MDL Number: MFCD12031301
• PubChem SID: 164294588
• PubChem CID: 13860557

CALCULATED PROPERTIES

• Acid pKa: 12.218739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70536655
• LogD (pH = 7.4): -0.70537305
• Log P: -0.70536643
• Molar Refractivity: 37.6303 cm^3
• Polarizability: 15.079816 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.975

Product Information

• Purity: 95%