methyl 8-ethoxy-2H-chromene-6-carboxylate

• ChemBase ID: 281857
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1(C(=O)OC)cc2c(c(c1)OCC)OCC=C2
• Canonical SMILES: CCOc1cc(cc2c1OCC=C2)C(=O)OC
• InChI: InChI=1S/C13H14O4/c1-3-16-11-8-10(13(14)15-2)7-9-5-4-6-17-12(9)11/h4-5,7-8H,3,6H2,1-2H3
• InChIKey: UWQRSIWNPSXOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-ethoxy-2H-chromene-6-carboxylate
• IUPAC Traditional name: methyl 8-ethoxy-2H-chromene-6-carboxylate
• Synonyms: methyl 8-ethoxy-2H-chromene-6-carboxylate

Database IDs

• MDL Number: MFCD15209735
• PubChem SID: 180667388
• PubChem CID: 47003515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.379331
• LogD (pH = 7.4): 2.379331
• Log P: 2.379331
• Molar Refractivity: 64.6315 cm^3
• Polarizability: 24.42332 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%