1,4-dioxacyclotridecane-5,13-dione

• ChemBase ID: 184093
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: C1(=O)OCCOC(=O)CCCCCCC1
• Canonical SMILES: O=C1CCCCCCCC(=O)OCCO1
• InChI: InChI=1S/C11H18O4/c12-10-6-4-2-1-3-5-7-11(13)15-9-8-14-10/h1-9H2
• InChIKey: QABJRPWOBYCMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxacyclotridecane-5,13-dione
• IUPAC Traditional name: 1,4-dioxacyclotridecane-5,13-dione

Database IDs

• PubChem SID: 164240003
• PubChem CID: 199588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9446235
• LogD (pH = 7.4): 1.9446235
• Log P: 1.9446235
• Molar Refractivity: 54.1112 cm^3
• Polarizability: 21.83888 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds