1-(trioxidanylperoxyperoxy)hexane

C6H14O7 — CID 87415188

IUPAC1-(trioxidanylperoxyperoxy)hexane
SMILESCCCCCCOOOOOOO
InChIInChI=1S/C6H14O7/c1-2-3-4-5-6-8-10-12-13-11-9-7/h7H,2-6H2,1H3
InChIKeyNUKWBVGEKDXHSH-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.71
Rot. Bonds10

About 1-(trioxidanylperoxyperoxy)hexane

1-(trioxidanylperoxyperoxy)hexane (PubChem CID 87415188) has the molecular formula C6H14O7 and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-(trioxidanylperoxyperoxy)hexane.

Molecular Properties

Compound Name1-(trioxidanylperoxyperoxy)hexane
PubChem CID87415188
Molecular FormulaC6H14O7
Molecular Weight198.17 g/mol
Exact Mass198.07
IUPAC Name1-(trioxidanylperoxyperoxy)hexane
SMILESCCCCCCOOOOOOO
InChIInChI=1S/C6H14O7/c1-2-3-4-5-6-8-10-12-13-11-9-7/h7H,2-6H2,1H3
InChIKeyNUKWBVGEKDXHSH-UHFFFAOYSA-N
XLogP1.71
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(trioxidanylperoxyperoxy)hexane 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 1-(trioxidanylperoxyperoxy)hexane?
The IUPAC name of 1-(trioxidanylperoxyperoxy)hexane (CID 87415188) is 1-(trioxidanylperoxyperoxy)hexane.
What is the SMILES notation for 1-(trioxidanylperoxyperoxy)hexane?
The canonical SMILES for 1-(trioxidanylperoxyperoxy)hexane is CCCCCCOOOOOOO.
What is the InChIKey of 1-(trioxidanylperoxyperoxy)hexane?
The InChIKey is NUKWBVGEKDXHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7/c1-2-3-4-5-6-8-10-12-13-11-9-7/h7H,2-6H2,1H3.
What are the key properties of 1-(trioxidanylperoxyperoxy)hexane?
1-(trioxidanylperoxyperoxy)hexane has a molecular weight of 198.17 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trioxidanylperoxyperoxy)hexane is sourced from PubChem (CID 87415188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).