hexadecyl octadecanoate

• ChemBase ID: 107857
• Molecular Formular: C34H68O2
• Molecular Mass: 508.90252
• Monoisotopic Mass: 508.52193142
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
• InChIKey: SSZBUIDZHHWXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl octadecanoate
• IUPAC Traditional name: hexadecyl octadecanoate
• Synonyms: CETYL STEARATE

Database IDs

• CAS Number: 1190-63-2
• PubChem SID: 162094886
• PubChem CID: 70924

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.950337
• LogD (pH = 7.4): 13.950337
• Log P: 13.950337
• Molar Refractivity: 160.1403 cm^3
• Polarizability: 64.199554 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205228

MP Biomedicals Rare Chemical collection