3-butylperoxy-1,1,5-trimethylcyclohexane

C13H26O2 — CID 18615335

IUPAC3-butylperoxy-1,1,5-trimethylcyclohexane
SMILESCCCCOOC1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H26O2/c1-5-6-7-14-15-12-8-11(2)9-13(3,4)10-12/h11-12H,5-10H2,1-4H3
InChIKeyBDCLTORUANJIBT-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.95
Rot. Bonds5

About 3-butylperoxy-1,1,5-trimethylcyclohexane

3-butylperoxy-1,1,5-trimethylcyclohexane (PubChem CID 18615335) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-butylperoxy-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-butylperoxy-1,1,5-trimethylcyclohexane
PubChem CID18615335
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-butylperoxy-1,1,5-trimethylcyclohexane
SMILESCCCCOOC1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H26O2/c1-5-6-7-14-15-12-8-11(2)9-13(3,4)10-12/h11-12H,5-10H2,1-4H3
InChIKeyBDCLTORUANJIBT-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-butylperoxy-1,1,5-trimethylcyclohexane 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-butylperoxy-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-butylperoxy-1,1,5-trimethylcyclohexane (CID 18615335) is 3-butylperoxy-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-butylperoxy-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-butylperoxy-1,1,5-trimethylcyclohexane is CCCCOOC1CC(C)CC(C)(C)C1.
What is the InChIKey of 3-butylperoxy-1,1,5-trimethylcyclohexane?
The InChIKey is BDCLTORUANJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-6-7-14-15-12-8-11(2)9-13(3,4)10-12/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-butylperoxy-1,1,5-trimethylcyclohexane?
3-butylperoxy-1,1,5-trimethylcyclohexane has a molecular weight of 214.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylperoxy-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 18615335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).