3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane

C9H16O5 — CID 10560108

IUPAC3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(OO)COC2(CCCCC2)OO1
InChIInChI=1S/C9H16O5/c1-8(12-10)7-11-9(14-13-8)5-3-2-4-6-9/h10H,2-7H2,1H3
InChIKeyBTCCHBZNAALYPW-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.83
Rot. Bonds1

About 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane

3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 10560108) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID10560108
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(OO)COC2(CCCCC2)OO1
InChIInChI=1S/C9H16O5/c1-8(12-10)7-11-9(14-13-8)5-3-2-4-6-9/h10H,2-7H2,1H3
InChIKeyBTCCHBZNAALYPW-UHFFFAOYSA-N
XLogP1.83
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 10560108) is 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane is CC1(OO)COC2(CCCCC2)OO1.
What is the InChIKey of 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is BTCCHBZNAALYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-8(12-10)7-11-9(14-13-8)5-3-2-4-6-9/h10H,2-7H2,1H3.
What are the key properties of 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 204.22 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 10560108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).