1-oxacyclohexadecane-2,13-dione

• ChemBase ID: 184188
• Molecular Formular: C15H26O3
• Molecular Mass: 254.36514
• Monoisotopic Mass: 254.18819469
• SMILES: C1(=O)OCCCC(=O)CCCCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCC(=O)OCCC1
• InChI: InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2
• InChIKey: QFRZEGADDLNLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxacyclohexadecane-2,13-dione
• IUPAC Traditional name: 1-oxacyclohexadecane-2,13-dione

Database IDs

• PubChem SID: 164240098
• PubChem CID: 3094320

CALCULATED PROPERTIES

• Acid pKa: 19.1616
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8605888
• LogD (pH = 7.4): 3.8605888
• Log P: 3.8605888
• Molar Refractivity: 71.5605 cm^3
• Polarizability: 28.465317 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds