prop-2-en-1-yl octadecanoate

• ChemBase ID: 110029
• Molecular Formular: C21H40O2
• Molecular Mass: 324.5411
• Monoisotopic Mass: 324.30283052
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC=C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC=C
• InChI: InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3
• InChIKey: HPCIWDZYMSZAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl octadecanoate
• IUPAC Traditional name: prop-2-en-1-yl octadecanoate
• Synonyms: ALLYL STEARATE

Database IDs

• CAS Number: 6289-31-2
• PubChem SID: 162096350
• PubChem CID: 80500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.022864
• LogD (pH = 7.4): 8.022864
• Log P: 8.022864
• Molar Refractivity: 100.2174 cm^3
• Polarizability: 39.96352 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213447

MP Biomedicals Rare Chemical collection