4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane

C12H26O2 — CID 54546631

IUPAC4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane
SMILESCC(C)(C)C(OO)C(C)(C)C(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(2,3)9(14-13)12(7,8)11(4,5)6/h9,13H,1-8H3
InChIKeyZGYSRWJCUQZICP-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.96
Rot. Bonds2

About 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane

4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane (PubChem CID 54546631) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane.

Molecular Properties

Compound Name4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane
PubChem CID54546631
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane
SMILESCC(C)(C)C(OO)C(C)(C)C(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(2,3)9(14-13)12(7,8)11(4,5)6/h9,13H,1-8H3
InChIKeyZGYSRWJCUQZICP-UHFFFAOYSA-N
XLogP3.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane 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 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane?
The IUPAC name of 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane (CID 54546631) is 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane.
What is the SMILES notation for 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane?
The canonical SMILES for 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane is CC(C)(C)C(OO)C(C)(C)C(C)(C)C.
What is the InChIKey of 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane?
The InChIKey is ZGYSRWJCUQZICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-10(2,3)9(14-13)12(7,8)11(4,5)6/h9,13H,1-8H3.
What are the key properties of 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane?
4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane has a molecular weight of 202.34 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-2,2,3,3,5,5-hexamethylhexane is sourced from PubChem (CID 54546631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).