1,6-dioxacycloheptadecan-7-one

• ChemBase ID: 119333
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C1(=O)OCCCCOCCCCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCOCCCCO1
• InChI: InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2
• InChIKey: MRMOPGVGWFNHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dioxacycloheptadecan-7-one
• IUPAC Traditional name: 1,6-dioxacycloheptadecan-7-one
• Synonyms: 1,6-dioxacycloheptadecan-7-one

Database IDs

• PubChem SID: 162107525
• PubChem CID: 23173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.791879
• LogD (pH = 7.4): 3.791879
• Log P: 3.791879
• Molar Refractivity: 73.0686 cm^3
• Polarizability: 29.083532 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds