methyl 2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate

• ChemBase ID: 237688
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C12=C(OC(CC(=O)OC)C2)CCCC1=O
• Canonical SMILES: COC(=O)CC1OC2=C(C1)C(=O)CCC2
• InChI: InChI=1S/C11H14O4/c1-14-11(13)6-7-5-8-9(12)3-2-4-10(8)15-7/h7H,2-6H2,1H3
• InChIKey: YWGVUHJPXUUYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl)acetate
• Synonyms: methyl 2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetate

Database IDs

• MDL Number: MFCD22391943
• PubChem SID: 164293598
• PubChem CID: 56589759

CALCULATED PROPERTIES

• Acid pKa: 19.531261
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6147656
• LogD (pH = 7.4): 0.6147656
• Log P: 0.6147656
• Molar Refractivity: 53.987 cm^3
• Polarizability: 20.877703 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%