3-ethyloxiran-2-yl octadecanoate

• ChemBase ID: 107330
• Molecular Formular: C22H42O3
• Molecular Mass: 354.56708
• Monoisotopic Mass: 354.3133952
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1OC1CC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1OC1CC
• InChI: InChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)25-22-20(4-2)24-22/h20,22H,3-19H2,1-2H3
• InChIKey: VBNXXXXMKNVDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyloxiran-2-yl octadecanoate
• IUPAC Traditional name: 3-ethyloxiran-2-yl octadecanoate
• Synonyms: EPOXYBUTYL STEARATE

Database IDs

• PubChem SID: 162106044
• PubChem CID: 22056731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.338089
• LogD (pH = 7.4): 8.338089
• Log P: 8.338089
• Molar Refractivity: 103.8096 cm^3
• Polarizability: 41.981483 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203355

MP Biomedicals Rare Chemical collection