3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane

C16H34O2 — CID 169087826

IUPAC3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane
SMILESCC(C)(C)OOC(C)(C)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H34O2/c1-13(2,3)12(14(4,5)6)16(10,11)18-17-15(7,8)9/h12H,1-11H3
InChIKeySSMLQKDXRKIXFM-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.22
Rot. Bonds3

About 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane

3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane (PubChem CID 169087826) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane.

Molecular Properties

Compound Name3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane
PubChem CID169087826
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane
SMILESCC(C)(C)OOC(C)(C)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H34O2/c1-13(2,3)12(14(4,5)6)16(10,11)18-17-15(7,8)9/h12H,1-11H3
InChIKeySSMLQKDXRKIXFM-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylperoxy-2-methylpropane;hydron
CID 174785331
sodium;2-tert-butylperoxy-2-methylpropane;hydride
CID 175059637
6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne
CID 161293779
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
CID 175510137
(E)-2,5-bis(tert-butylperoxy)-2,5-dimethylhex-3-ene
CID 11659272
2-(2-tert-butylperoxypropan-2-ylperoxy)-2-methylpropane;propane
CID 160538255
3,3-bis(tert-butylperoxy)pentane
CID 20542110
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
tert-butyl 2-methylpropaneperoxoate
CID 160633746
ditert-butyl 2-methylpropanediperoxoate
CID 101280540

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane?
The IUPAC name of 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane (CID 169087826) is 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane.
What is the SMILES notation for 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane?
The canonical SMILES for 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane is CC(C)(C)OOC(C)(C)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane?
The InChIKey is SSMLQKDXRKIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-13(2,3)12(14(4,5)6)16(10,11)18-17-15(7,8)9/h12H,1-11H3.
What are the key properties of 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane?
3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane has a molecular weight of 258.45 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane is sourced from PubChem (CID 169087826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).