methyl but-2-ynoate

• ChemBase ID: 106904
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: COC(=O)C#CC
• Canonical SMILES: CC#CC(=O)OC
• InChI: InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3
• InChIKey: UJQCANQILFWSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl but-2-ynoate
• IUPAC Traditional name: methyl but-2-ynoate
• Synonyms: METHYL TETROLATE

Database IDs

• CAS Number: 23326-27-4
• PubChem SID: 162087338
• PubChem CID: 141019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3976272
• LogD (pH = 7.4): 1.3976272
• Log P: 1.3976272
• Molar Refractivity: 26.0539 cm^3
• Polarizability: 9.635451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201824

MP Biomedicals Rare Chemical collection