methyl 2-methoxybut-2-enoate

• ChemBase ID: 240674
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(/C(=C/C)/OC)OC
• Canonical SMILES: CO/C(=C\C)/C(=O)OC
• InChI: InChI=1S/C6H10O3/c1-4-5(8-2)6(7)9-3/h4H,1-3H3
• InChIKey: XDAOZDBTFSSMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxybut-2-enoate
• IUPAC Traditional name: methyl 2-methoxybut-2-enoate
• Synonyms: methyl 2-methoxybut-2-enoate

Database IDs

• MDL Number: MFCD18973045
• PubChem SID: 164296584
• PubChem CID: 12859988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8929794
• LogD (pH = 7.4): 0.8929794
• Log P: 0.8929794
• Molar Refractivity: 34.4526 cm^3
• Polarizability: 13.032595 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%