3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane

C9H17NO3 — CID 86050095

IUPAC3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane
SMILESCC1(C)COC2(CCNCC2)OO1
InChIInChI=1S/C9H17NO3/c1-8(2)7-11-9(13-12-8)3-5-10-6-4-9/h10H,3-7H2,1-2H3
InChIKeyTYXXSBZOHBMFDK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.82
Rot. Bonds

About 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane

3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane (PubChem CID 86050095) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane
PubChem CID86050095
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane
SMILESCC1(C)COC2(CCNCC2)OO1
InChIInChI=1S/C9H17NO3/c1-8(2)7-11-9(13-12-8)3-5-10-6-4-9/h10H,3-7H2,1-2H3
InChIKeyTYXXSBZOHBMFDK-UHFFFAOYSA-N
XLogP0.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane (CID 86050095) is 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane is CC1(C)COC2(CCNCC2)OO1.
What is the InChIKey of 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane?
The InChIKey is TYXXSBZOHBMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(2)7-11-9(13-12-8)3-5-10-6-4-9/h10H,3-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane?
3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane has a molecular weight of 187.24 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 86050095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).