2-phenyl-1,3-dioxonane

C13H18O2 — CID 70602118

IUPAC2-phenyl-1,3-dioxonane
SMILESc1ccc(C2OCCCCCCO2)cc1
InChIInChI=1S/C13H18O2/c1-2-7-11-15-13(14-10-6-1)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2
InChIKeyUMLGANCDFPCCTR-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.29
Rot. Bonds1

About 2-phenyl-1,3-dioxonane

2-phenyl-1,3-dioxonane (PubChem CID 70602118) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-phenyl-1,3-dioxonane.

Molecular Properties

Compound Name2-phenyl-1,3-dioxonane
PubChem CID70602118
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name2-phenyl-1,3-dioxonane
SMILESc1ccc(C2OCCCCCCO2)cc1
InChIInChI=1S/C13H18O2/c1-2-7-11-15-13(14-10-6-1)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2
InChIKeyUMLGANCDFPCCTR-UHFFFAOYSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-dioxonane?
The IUPAC name of 2-phenyl-1,3-dioxonane (CID 70602118) is 2-phenyl-1,3-dioxonane.
What is the SMILES notation for 2-phenyl-1,3-dioxonane?
The canonical SMILES for 2-phenyl-1,3-dioxonane is c1ccc(C2OCCCCCCO2)cc1.
What is the InChIKey of 2-phenyl-1,3-dioxonane?
The InChIKey is UMLGANCDFPCCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-7-11-15-13(14-10-6-1)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2.
What are the key properties of 2-phenyl-1,3-dioxonane?
2-phenyl-1,3-dioxonane has a molecular weight of 206.29 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-dioxonane is sourced from PubChem (CID 70602118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).