1-(trioxidanyl)hexane

C6H14O3 — CID 18991850

IUPAC1-(trioxidanyl)hexane
SMILESCCCCCCOOO
InChIInChI=1S/C6H14O3/c1-2-3-4-5-6-8-9-7/h7H,2-6H2,1H3
InChIKeyPMWUXQPCDMKWNZ-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.99
Rot. Bonds6

About 1-(trioxidanyl)hexane

1-(trioxidanyl)hexane (PubChem CID 18991850) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 1-(trioxidanyl)hexane.

Molecular Properties

Compound Name1-(trioxidanyl)hexane
PubChem CID18991850
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name1-(trioxidanyl)hexane
SMILESCCCCCCOOO
InChIInChI=1S/C6H14O3/c1-2-3-4-5-6-8-9-7/h7H,2-6H2,1H3
InChIKeyPMWUXQPCDMKWNZ-UHFFFAOYSA-N
XLogP1.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(trioxidanyl)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-(trioxidanyl)hexane?
The IUPAC name of 1-(trioxidanyl)hexane (CID 18991850) is 1-(trioxidanyl)hexane.
What is the SMILES notation for 1-(trioxidanyl)hexane?
The canonical SMILES for 1-(trioxidanyl)hexane is CCCCCCOOO.
What is the InChIKey of 1-(trioxidanyl)hexane?
The InChIKey is PMWUXQPCDMKWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-2-3-4-5-6-8-9-7/h7H,2-6H2,1H3.
What are the key properties of 1-(trioxidanyl)hexane?
1-(trioxidanyl)hexane has a molecular weight of 134.18 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trioxidanyl)hexane is sourced from PubChem (CID 18991850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).