(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate

C17H34O5 — CID 102394219

IUPAC(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
SMILESCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(=O)C(C)(C)C
InChIInChI=1S/C17H34O5/c1-14(2,3)13(18)19-21-16(7,8)11-12-17(9,10)22-20-15(4,5)6/h11-12H2,1-10H3
InChIKeyMECKJLQGNUTQJP-UHFFFAOYSA-N
MW318.45 g/mol
LogP4.59
Rot. Bonds7

About (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate

(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate (PubChem CID 102394219) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate.

Molecular Properties

Compound Name(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
PubChem CID102394219
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
SMILESCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(=O)C(C)(C)C
InChIInChI=1S/C17H34O5/c1-14(2,3)13(18)19-21-16(7,8)11-12-17(9,10)22-20-15(4,5)6/h11-12H2,1-10H3
InChIKeyMECKJLQGNUTQJP-UHFFFAOYSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate 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

(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate
CID 18913350
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
(4-hydroxy-2-methylpentan-2-yl) 2,2-dimethylpropaneperoxoate
CID 54143217
2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
CID 58986388
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876
2-tert-butylperoxy-2-methylpropan-1-ol
CID 14069529
2,5-bis[(1-tert-butylperoxy-2-methylpropan-2-yl)peroxy]-2,5-dimethylhexane
CID 141108710
(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
CID 87844016
ditert-butyl 2-methyl-2-pentylpropanediperoxoate
CID 101280574
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619

Frequently Asked Questions

What is the IUPAC name of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate?
The IUPAC name of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate (CID 102394219) is (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate.
What is the SMILES notation for (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate?
The canonical SMILES for (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate is CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(=O)C(C)(C)C.
What is the InChIKey of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate?
The InChIKey is MECKJLQGNUTQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-14(2,3)13(18)19-21-16(7,8)11-12-17(9,10)22-20-15(4,5)6/h11-12H2,1-10H3.
What are the key properties of (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate?
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate has a molecular weight of 318.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate is sourced from PubChem (CID 102394219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).