methyl (2E)-2-methylnon-2-enoate

• ChemBase ID: 288272
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCCC/C=C(\C)/C(=O)OC
• Canonical SMILES: CCCCCC/C=C(/C(=O)OC)\C
• InChI: InChI=1S/C11H20O2/c1-4-5-6-7-8-9-10(2)11(12)13-3/h9H,4-8H2,1-3H3/b10-9+
• InChIKey: DAXSUULAUCOUNV-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-methylnon-2-enoate
• IUPAC Traditional name: methyl (2E)-2-methylnon-2-enoate
• Synonyms: Methyl 2-methylnon-2-enoate

Database IDs

• CAS Number: 111-79-5
• MDL Number: MFCD00027316
• PubChem SID: 180673803
• PubChem CID: 5369299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9172034
• LogD (pH = 7.4): 3.9172034
• Log P: 3.9172034
• Molar Refractivity: 55.0961 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%