prop-2-en-1-yl non-2-enoate

• ChemBase ID: 106853
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CCCCCC/C=C/C(=O)OCC=C
• Canonical SMILES: CCCCCC/C=C/C(=O)OCC=C
• InChI: InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4,9-10H,2-3,5-8,11H2,1H3
• InChIKey: RZXMCBFZDGBTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl non-2-enoate
• IUPAC Traditional name: prop-2-en-1-yl non-2-enoate
• Synonyms: ALLYL-2-NONENOATE

Database IDs

• CAS Number: 204186-56-1
• PubChem SID: 162089052
• PubChem CID: 44607764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.252903
• LogD (pH = 7.4): 4.252903
• Log P: 4.252903
• Molar Refractivity: 59.9017 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201646

MP Biomedicals Rare Chemical collection