tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate

• ChemBase ID: 247156
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: C(=O)(C(=O)C1=COCCC1)OC(C)(C)C
• Canonical SMILES: O=C(C1=COCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16O4/c1-11(2,3)15-10(13)9(12)8-5-4-6-14-7-8/h7H,4-6H2,1-3H3
• InChIKey: RBWBPKBUDROUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
• IUPAC Traditional name: tert-butyl 2-(5,6-dihydro-4H-pyran-3-yl)-2-oxoacetate
• Synonyms: tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate

Database IDs

• PubChem SID: 164303066
• PubChem CID: 71758155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1443553
• LogD (pH = 7.4): 2.1443553
• Log P: 2.1443553
• Molar Refractivity: 55.1675 cm^3
• Polarizability: 21.590794 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%