octan-2-yl 2-cyanoprop-2-enoate

• ChemBase ID: 125285
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C=C(C#N)C(=O)OC(C)CCCCCC
• Canonical SMILES: CC(OC(=O)C(=C)C#N)CCCCCC
• InChI: InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3
• InChIKey: CQVWXNBVRLKXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-2-yl 2-cyanoprop-2-enoate
• IUPAC Traditional name: 2-octyl cyanoacrylate
• Synonyms: 2-Octyl 2-cyanoacrylate; 1-Methylheptyl cyanoacrylate; 2-Octyl cyanoacrylate

Database IDs

• CAS Number: 133978-15-1
• PubChem SID: 162219635
• PubChem CID: 9815689
• Chemspider ID: 7991439
• Wikipedia Title: 2-Octyl_cyanoacrylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7982132
• LogD (pH = 7.4): 3.7982132
• Log P: 3.7982132
• Molar Refractivity: 59.2095 cm^3
• Polarizability: 23.196735 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true