1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol

C16H34O5 — CID 139970467

IUPAC1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
SMILESCCC(O)COOC(C)(CC)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H34O5/c1-9-13(17)11-18-20-16(8,10-2)21-19-15(6,7)12-14(3,4)5/h13,17H,9-12H2,1-8H3
InChIKeyWIVYDFHZFQZETM-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.99
Rot. Bonds10

About 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol

1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol (PubChem CID 139970467) has the molecular formula C16H34O5 and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol.

Molecular Properties

Compound Name1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
PubChem CID139970467
Molecular FormulaC16H34O5
Molecular Weight306.44 g/mol
Exact Mass306.24
IUPAC Name1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
SMILESCCC(O)COOC(C)(CC)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H34O5/c1-9-13(17)11-18-20-16(8,10-2)21-19-15(6,7)12-14(3,4)5/h13,17H,9-12H2,1-8H3
InChIKeyWIVYDFHZFQZETM-UHFFFAOYSA-N
XLogP3.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3,3-trimethylbutan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
CID 139970447
2,2,4-trimethyl-4-[2-methyl-3-(2,4,4-trimethylpentan-2-ylperoxy)pentan-3-yl]peroxypentane
CID 139956856
2-ethylperoxy-2,4,4-trimethylpentane
CID 141398016
2-[3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-yl]peroxy-2,4,4-trimethylpentane
CID 139945274
1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981
1,3-bis[1,3-bis(2,4,4-trimethylpentan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 123567720
5-(5-hydroxy-3-methylheptan-3-yl)peroxy-5-methylheptan-3-ol
CID 54376385
4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol
CID 139970495
1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
CID 118403092
(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
CID 86606837
3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
CID 139956870
1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]butan-2-ol
CID 134453133

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol?
The IUPAC name of 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol (CID 139970467) is 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol.
What is the SMILES notation for 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol?
The canonical SMILES for 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol is CCC(O)COOC(C)(CC)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol?
The InChIKey is WIVYDFHZFQZETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O5/c1-9-13(17)11-18-20-16(8,10-2)21-19-15(6,7)12-14(3,4)5/h13,17H,9-12H2,1-8H3.
What are the key properties of 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol?
1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol has a molecular weight of 306.44 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol is sourced from PubChem (CID 139970467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).