3-(5-ethylnonyl)dioxetane

C13H26O2 — CID 54106008

IUPAC3-(5-ethylnonyl)dioxetane
SMILESCCCCC(CC)CCCCC1COO1
InChIInChI=1S/C13H26O2/c1-3-5-8-12(4-2)9-6-7-10-13-11-14-15-13/h12-13H,3-11H2,1-2H3
InChIKeyNDUVMILRVDLVOT-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.09
Rot. Bonds9

About 3-(5-ethylnonyl)dioxetane

3-(5-ethylnonyl)dioxetane (PubChem CID 54106008) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-(5-ethylnonyl)dioxetane.

Molecular Properties

Compound Name3-(5-ethylnonyl)dioxetane
PubChem CID54106008
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-(5-ethylnonyl)dioxetane
SMILESCCCCC(CC)CCCCC1COO1
InChIInChI=1S/C13H26O2/c1-3-5-8-12(4-2)9-6-7-10-13-11-14-15-13/h12-13H,3-11H2,1-2H3
InChIKeyNDUVMILRVDLVOT-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylnonyl)dioxetane?
The IUPAC name of 3-(5-ethylnonyl)dioxetane (CID 54106008) is 3-(5-ethylnonyl)dioxetane.
What is the SMILES notation for 3-(5-ethylnonyl)dioxetane?
The canonical SMILES for 3-(5-ethylnonyl)dioxetane is CCCCC(CC)CCCCC1COO1.
What is the InChIKey of 3-(5-ethylnonyl)dioxetane?
The InChIKey is NDUVMILRVDLVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-5-8-12(4-2)9-6-7-10-13-11-14-15-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-(5-ethylnonyl)dioxetane?
3-(5-ethylnonyl)dioxetane has a molecular weight of 214.35 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylnonyl)dioxetane is sourced from PubChem (CID 54106008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).