2-nonyl-1,4-dioxine

C13H22O2 — CID 57047586

IUPAC2-nonyl-1,4-dioxine
SMILESCCCCCCCCCC1=COC=CO1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-13-12-14-10-11-15-13/h10-12H,2-9H2,1H3
InChIKeyBDVCMMVBROFFAU-UHFFFAOYSA-N
MW210.32 g/mol
LogP4.49
Rot. Bonds8

About 2-nonyl-1,4-dioxine

2-nonyl-1,4-dioxine (PubChem CID 57047586) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-nonyl-1,4-dioxine.

Molecular Properties

Compound Name2-nonyl-1,4-dioxine
PubChem CID57047586
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-nonyl-1,4-dioxine
SMILESCCCCCCCCCC1=COC=CO1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-13-12-14-10-11-15-13/h10-12H,2-9H2,1H3
InChIKeyBDVCMMVBROFFAU-UHFFFAOYSA-N
XLogP4.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nonyl-1,4-dioxine?
The IUPAC name of 2-nonyl-1,4-dioxine (CID 57047586) is 2-nonyl-1,4-dioxine.
What is the SMILES notation for 2-nonyl-1,4-dioxine?
The canonical SMILES for 2-nonyl-1,4-dioxine is CCCCCCCCCC1=COC=CO1.
What is the InChIKey of 2-nonyl-1,4-dioxine?
The InChIKey is BDVCMMVBROFFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-13-12-14-10-11-15-13/h10-12H,2-9H2,1H3.
What are the key properties of 2-nonyl-1,4-dioxine?
2-nonyl-1,4-dioxine has a molecular weight of 210.32 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1,4-dioxine is sourced from PubChem (CID 57047586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).