undec-2-en-1-yl acetate

• ChemBase ID: 111316
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: CCCCCCCC/C=C/COC(=O)C
• Canonical SMILES: CCCCCCCC/C=C/COC(=O)C
• InChI: InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h10-11H,3-9,12H2,1-2H3
• InChIKey: WITKTXDMHHYCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undec-2-en-1-yl acetate
• IUPAC Traditional name: undec-2-en-1-yl acetate
• Synonyms: 2-UNDECENYLACETATE

Database IDs

• CAS Number: 68480-27-3
• PubChem SID: 162096599
• PubChem CID: 5363202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.152414
• LogD (pH = 7.4): 4.152414
• Log P: 4.152414
• Molar Refractivity: 64.456 cm^3
• Polarizability: 25.201178 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218603

MP Biomedicals Rare Chemical collection