1,3-dioxacyclohexadecane-4,16-dione

• ChemBase ID: 106914
• Molecular Formular: C14H24O4
• Molecular Mass: 256.33796
• Monoisotopic Mass: 256.16745925
• SMILES: O=C1CCCCCCCCCCCC(=O)OCO1
• Canonical SMILES: O=C1CCCCCCCCCCCC(=O)OCO1
• InChI: InChI=1S/C14H24O4/c15-13-10-8-6-4-2-1-3-5-7-9-11-14(16)18-12-17-13/h1-12H2
• InChIKey: BAJZDJVNEWQMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxacyclohexadecane-4,16-dione
• IUPAC Traditional name: 1,3-dioxacyclohexadecane-4,16-dione
• Synonyms: ETHYLENE BRASSYLATE

Database IDs

• CAS Number: 105-95-3
• EC Number: 203-347-8
• PubChem SID: 162087243
• PubChem CID: 457869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8329992
• LogD (pH = 7.4): 3.8329992
• Log P: 3.8329992
• Molar Refractivity: 67.3247 cm^3
• Polarizability: 27.336819 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YQ1927500

DETAILS

MP Biomedicals - 05201877

MP Biomedicals Rare Chemical collection