(2E)-dodec-2-en-1-yl acetate

• ChemBase ID: 110392
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CCCCCCCCC/C=C/COC(=O)C
• Canonical SMILES: CCCCCCCCC/C=C/COC(=O)C
• InChI: InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h11-12H,3-10,13H2,1-2H3/b12-11+
• InChIKey: AMIUTTABDVIFDZ-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-dodec-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-dodec-2-en-1-yl acetate
• Synonyms: 2-DODECENYLACETATE

Database IDs

• PubChem SID: 162106374
• PubChem CID: 6441593

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5969825
• LogD (pH = 7.4): 4.5969825
• Log P: 4.5969825
• Molar Refractivity: 69.057 cm^3
• Polarizability: 27.045694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214831

MP Biomedicals Rare Chemical collection