hexadecyl octanoate

• ChemBase ID: 2163
• Molecular Formular: C24H48O2
• Molecular Mass: 368.63672
• Monoisotopic Mass: 368.36543078
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
• InChI: InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3
• InChIKey: DWMMZQMXUWUJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl octanoate
• IUPAC Traditional name: hexadecyl octanoate
• Synonyms: Hexadecyl Octanoate; CETYL CAPRYLATE

Database IDs

• CAS Number: 29710-31-4
• PubChem SID: 160965617; 46506185
• PubChem CID: 448864

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.50465
• LogD (pH = 7.4): 9.50465
• Log P: 9.50465
• Molar Refractivity: 114.1303 cm^3
• Polarizability: 45.73688 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 9.71
• LOG S: -7.36
• Solubility (Water): 1.61e-05 g/l

DETAILS

MP Biomedicals - 05204270

MP Biomedicals Rare Chemical collection

DrugBank - DB02425

Drug information: experimental