methyl 5-(hex-1-yn-1-yl)furan-2-carboxylate

• ChemBase ID: 82953
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: o1c(ccc1C#CCCCC)C(=O)OC
• Canonical SMILES: CCCCC#Cc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C12H14O3/c1-3-4-5-6-7-10-8-9-11(15-10)12(13)14-2/h8-9H,3-5H2,1-2H3
• InChIKey: SIYWROIEEUJYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(hex-1-yn-1-yl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(hex-1-yn-1-yl)furan-2-carboxylate
• Synonyms: methyl 5-hex-1-ynyl-2-furoate

Database IDs

• CAS Number: 175203-88-0
• MDL Number: MFCD00276979
• PubChem SID: 162070072
• PubChem CID: 1918722

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.277942
• LogD (pH = 7.4): 3.277942
• Log P: 3.277942
• Molar Refractivity: 54.8278 cm^3
• Polarizability: 21.579819 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%