1,4,7-trioxacyclononadecane-8,19-dione

• ChemBase ID: 181949
• Molecular Formular: C16H28O5
• Molecular Mass: 300.39052
• Monoisotopic Mass: 300.193674
• SMILES: C1(=O)OCCOCCOC(=O)CCCCCCCCCC1
• Canonical SMILES: O=C1OCCOCCOC(=O)CCCCCCCCCC1
• InChI: InChI=1S/C16H28O5/c17-15-9-7-5-3-1-2-4-6-8-10-16(18)21-14-12-19-11-13-20-15/h1-14H2
• InChIKey: XFACRAHEBUBSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-trioxacyclononadecane-8,19-dione
• IUPAC Traditional name: 1,4,7-trioxacyclononadecane-8,19-dione

Database IDs

• PubChem SID: 164237859
• PubChem CID: 3115150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.231354
• LogD (pH = 7.4): 3.231354
• Log P: 3.231354
• Molar Refractivity: 78.9577 cm^3
• Polarizability: 31.725765 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds