1,8-dioxaspiro[2.6]nonane

C7H12O2 — CID 88652146

IUPAC1,8-dioxaspiro[2.6]nonane
SMILESC1CCC2(COC1)CO2
InChIInChI=1S/C7H12O2/c1-2-4-8-5-7(3-1)6-9-7/h1-6H2
InChIKeyYUSWECSPBHUJJL-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.96
Rot. Bonds

About 1,8-dioxaspiro[2.6]nonane

1,8-dioxaspiro[2.6]nonane (PubChem CID 88652146) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1,8-dioxaspiro[2.6]nonane.

Molecular Properties

Compound Name1,8-dioxaspiro[2.6]nonane
PubChem CID88652146
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1,8-dioxaspiro[2.6]nonane
SMILESC1CCC2(COC1)CO2
InChIInChI=1S/C7H12O2/c1-2-4-8-5-7(3-1)6-9-7/h1-6H2
InChIKeyYUSWECSPBHUJJL-UHFFFAOYSA-N
XLogP0.96
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dioxaspiro[2.6]nonane?
The IUPAC name of 1,8-dioxaspiro[2.6]nonane (CID 88652146) is 1,8-dioxaspiro[2.6]nonane.
What is the SMILES notation for 1,8-dioxaspiro[2.6]nonane?
The canonical SMILES for 1,8-dioxaspiro[2.6]nonane is C1CCC2(COC1)CO2.
What is the InChIKey of 1,8-dioxaspiro[2.6]nonane?
The InChIKey is YUSWECSPBHUJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-4-8-5-7(3-1)6-9-7/h1-6H2.
What are the key properties of 1,8-dioxaspiro[2.6]nonane?
1,8-dioxaspiro[2.6]nonane has a molecular weight of 128.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dioxaspiro[2.6]nonane is sourced from PubChem (CID 88652146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).