2,2,6-trimethyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 86162
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O1c2c(ccc(c2)C)CC1(C)C
• Canonical SMILES: Cc1ccc2c(c1)OC(C2)(C)C
• InChI: InChI=1S/C11H14O/c1-8-4-5-9-7-11(2,3)12-10(9)6-8/h4-6H,7H2,1-3H3
• InChIKey: FIOKUGYMOSTLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6-trimethyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 2,2,6-trimethyl-3H-1-benzofuran
• Synonyms: 2,2,6-trimethyl-2,3-dihydrobenzo[b]furan

Database IDs

• MDL Number: MFCD00221058
• PubChem SID: 162073278
• PubChem CID: 140633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0660362
• LogD (pH = 7.4): 3.0660362
• Log P: 3.0660362
• Molar Refractivity: 49.929 cm^3
• Polarizability: 19.34191 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true