decyl octadec-9-enoate

• ChemBase ID: 109189
• Molecular Formular: C28H54O2
• Molecular Mass: 422.72716
• Monoisotopic Mass: 422.41238097
• SMILES: CCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3
• InChIKey: SASYSVUEVMOWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl octadec-9-enoate
• IUPAC Traditional name: decyl octadec-9-enoate
• Synonyms: DECYL OLEATE

Database IDs

• CAS Number: 3687-46-5
• EC Number: 222-981-6
• PubChem SID: 162094790
• PubChem CID: 6537134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.921003
• LogD (pH = 7.4): 10.921003
• Log P: 10.921003
• Molar Refractivity: 133.6509 cm^3
• Polarizability: 52.88674 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 18.2°C

DETAILS

MP Biomedicals - 05210144

MP Biomedicals Rare Chemical collection