5-tert-butylperoxy-2-ethylhexanoic acid

C12H24O4 — CID 87392667

IUPAC5-tert-butylperoxy-2-ethylhexanoic acid
SMILESCCC(CCC(C)OOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24O4/c1-6-10(11(13)14)8-7-9(2)15-16-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,13,14)
InChIKeyJLIBIGYSXZTTLO-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.01
Rot. Bonds7

About 5-tert-butylperoxy-2-ethylhexanoic acid

5-tert-butylperoxy-2-ethylhexanoic acid (PubChem CID 87392667) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 5-tert-butylperoxy-2-ethylhexanoic acid.

Molecular Properties

Compound Name5-tert-butylperoxy-2-ethylhexanoic acid
PubChem CID87392667
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name5-tert-butylperoxy-2-ethylhexanoic acid
SMILESCCC(CCC(C)OOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24O4/c1-6-10(11(13)14)8-7-9(2)15-16-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,13,14)
InChIKeyJLIBIGYSXZTTLO-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-tert-butylperoxy-2-ethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl ethaneperoxoate;2-ethylhexanoic acid
CID 175726450
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
CID 123134376
CID 123134376
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
ditert-butyl 2-ethyl-5-methylhexanediperoxoate
CID 101280577
2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
CID 175724592
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylperoxy-2-ethylhexanoic acid?
The IUPAC name of 5-tert-butylperoxy-2-ethylhexanoic acid (CID 87392667) is 5-tert-butylperoxy-2-ethylhexanoic acid.
What is the SMILES notation for 5-tert-butylperoxy-2-ethylhexanoic acid?
The canonical SMILES for 5-tert-butylperoxy-2-ethylhexanoic acid is CCC(CCC(C)OOC(C)(C)C)C(=O)O.
What is the InChIKey of 5-tert-butylperoxy-2-ethylhexanoic acid?
The InChIKey is JLIBIGYSXZTTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-6-10(11(13)14)8-7-9(2)15-16-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,13,14).
What are the key properties of 5-tert-butylperoxy-2-ethylhexanoic acid?
5-tert-butylperoxy-2-ethylhexanoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylperoxy-2-ethylhexanoic acid is sourced from PubChem (CID 87392667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).