1,3,6-trioxocane

• ChemBase ID: 245521
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: O1COCCOCC1
• Canonical SMILES: C1OCCOCCO1
• InChI: InChI=1S/C5H10O3/c1-3-7-5-8-4-2-6-1/h1-5H2
• InChIKey: AUAGGMPIKOZAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trioxocane
• IUPAC Traditional name: 1,3,6-trioxocane
• Synonyms: 1,3,6-trioxocane

Database IDs

• MDL Number: MFCD00046124
• PubChem SID: 164301431
• PubChem CID: 15687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.030825583
• LogD (pH = 7.4): -0.030825583
• Log P: -0.030825583
• Molar Refractivity: 27.94 cm^3
• Polarizability: 11.3569 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.555

Product Information

• Purity: 95%