2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol

C8H18O4 — CID 23002603

IUPAC2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol
SMILESCC(CC(C)(C)OO)OCCO
InChIInChI=1S/C8H18O4/c1-7(11-5-4-9)6-8(2,3)12-10/h7,9-10H,4-6H2,1-3H3
InChIKeyHQUZYBJJAYIKMK-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.04
Rot. Bonds6

About 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol

2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol (PubChem CID 23002603) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol.

Molecular Properties

Compound Name2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol
PubChem CID23002603
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol
SMILESCC(CC(C)(C)OO)OCCO
InChIInChI=1S/C8H18O4/c1-7(11-5-4-9)6-8(2,3)12-10/h7,9-10H,4-6H2,1-3H3
InChIKeyHQUZYBJJAYIKMK-UHFFFAOYSA-N
XLogP1.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol 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 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol?
The IUPAC name of 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol (CID 23002603) is 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol.
What is the SMILES notation for 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol?
The canonical SMILES for 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol is CC(CC(C)(C)OO)OCCO.
What is the InChIKey of 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol?
The InChIKey is HQUZYBJJAYIKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-7(11-5-4-9)6-8(2,3)12-10/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol?
2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol has a molecular weight of 178.23 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroperoxy-4-methylpentan-2-yl)oxyethanol is sourced from PubChem (CID 23002603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).