tert-butyl 2-(4,5-dihydrofuran-3-yl)-2-oxoacetate

• ChemBase ID: 242936
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C(=O)(C(=O)C1=COCC1)OC(C)(C)C
• Canonical SMILES: O=C(C(=O)OC(C)(C)C)C1=COCC1
• InChI: InChI=1S/C10H14O4/c1-10(2,3)14-9(12)8(11)7-4-5-13-6-7/h6H,4-5H2,1-3H3
• InChIKey: VOJNTKDWTDOMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4,5-dihydrofuran-3-yl)-2-oxoacetate
• IUPAC Traditional name: tert-butyl 2-(4,5-dihydrofuran-3-yl)-2-oxoacetate
• Synonyms: tert-butyl 2-(4,5-dihydrofuran-3-yl)-2-oxoacetate

Database IDs

• PubChem SID: 164298846
• PubChem CID: 71757121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6997865
• LogD (pH = 7.4): 1.6997865
• Log P: 1.6997865
• Molar Refractivity: 50.5665 cm^3
• Polarizability: 19.761414 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%