3-hydroperoxy-2,4-dimethylhexane

C8H18O2 — CID 20771663

IUPAC3-hydroperoxy-2,4-dimethylhexane
SMILESCCC(C)C(OO)C(C)C
InChIInChI=1S/C8H18O2/c1-5-7(4)8(10-9)6(2)3/h6-9H,5H2,1-4H3
InChIKeyTZEGTDSIVIQVST-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.55
Rot. Bonds4

About 3-hydroperoxy-2,4-dimethylhexane

3-hydroperoxy-2,4-dimethylhexane (PubChem CID 20771663) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-hydroperoxy-2,4-dimethylhexane.

Molecular Properties

Compound Name3-hydroperoxy-2,4-dimethylhexane
PubChem CID20771663
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name3-hydroperoxy-2,4-dimethylhexane
SMILESCCC(C)C(OO)C(C)C
InChIInChI=1S/C8H18O2/c1-5-7(4)8(10-9)6(2)3/h6-9H,5H2,1-4H3
InChIKeyTZEGTDSIVIQVST-UHFFFAOYSA-N
XLogP2.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.55
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 3-hydroperoxy-2,4-dimethylhexane 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-2,4-dimethylhexane?
The IUPAC name of 3-hydroperoxy-2,4-dimethylhexane (CID 20771663) is 3-hydroperoxy-2,4-dimethylhexane.
What is the SMILES notation for 3-hydroperoxy-2,4-dimethylhexane?
The canonical SMILES for 3-hydroperoxy-2,4-dimethylhexane is CCC(C)C(OO)C(C)C.
What is the InChIKey of 3-hydroperoxy-2,4-dimethylhexane?
The InChIKey is TZEGTDSIVIQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-5-7(4)8(10-9)6(2)3/h6-9H,5H2,1-4H3.
What are the key properties of 3-hydroperoxy-2,4-dimethylhexane?
3-hydroperoxy-2,4-dimethylhexane has a molecular weight of 146.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-2,4-dimethylhexane is sourced from PubChem (CID 20771663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).