methyl 2-methyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

• ChemBase ID: 191024
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c1(c(oc2c1cc(cc2)OCC=C(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(OCC=C(C)C)cc2
• InChI: InChI=1S/C16H18O4/c1-10(2)7-8-19-12-5-6-14-13(9-12)15(11(3)20-14)16(17)18-4/h5-7,9H,8H2,1-4H3
• InChIKey: RXARWFPBOSBXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246934
• PubChem CID: 800964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5389824
• LogD (pH = 7.4): 3.5389824
• Log P: 3.5389824
• Molar Refractivity: 77.6555 cm^3
• Polarizability: 30.538187 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds