1,10-dinonyl decanedioate

• ChemBase ID: 82238
• Molecular Formular: C28H54O4
• Molecular Mass: 454.72596
• Monoisotopic Mass: 454.40221021
• SMILES: O=C(OCCCCCCCCC)CCCCCCCCC(=O)OCCCCCCCCC
• Canonical SMILES: CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
• InChI: InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3
• InChIKey: VNTXONBESJNLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-dinonyl decanedioate
• IUPAC Traditional name: 1,10-dinonyl decanedioate
• Synonyms: dinonyl sebacate

Database IDs

• CAS Number: 4121-16-8
• MDL Number: MFCD00039995
• PubChem SID: 162069357
• PubChem CID: 20075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.6542015
• LogD (pH = 7.4): 9.6542015
• Log P: 9.6542015
• Molar Refractivity: 134.4384 cm^3
• Polarizability: 53.834755 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206297

MP Biomedicals Rare Chemical collection