2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne

C32H62O8 — CID 87450014

IUPAC2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne
SMILESCC(C)(C)OOC(C)(C)C#CC(C)(CC(CC(C)(C)OOC(C)(C)C)C(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C32H62O8/c1-25(2,3)33-37-29(13,14)20-21-32(19,40-36-28(10,11)12)23-24(31(17,18)39-35-27(7,8)9)22-30(15,16)38-34-26(4,5)6/h24H,22-23H2,1-19H3
InChIKeyVYRWXZFXUTZWOL-UHFFFAOYSA-N
MW574.84 g/mol
LogP8.47
Rot. Bonds13

About 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne

2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne (PubChem CID 87450014) has the molecular formula C32H62O8 and a molecular weight of 574.84 g/mol. Its IUPAC name is 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne.

Molecular Properties

Compound Name2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne
PubChem CID87450014
Molecular FormulaC32H62O8
Molecular Weight574.84 g/mol
Exact Mass574.44
IUPAC Name2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne
SMILESCC(C)(C)OOC(C)(C)C#CC(C)(CC(CC(C)(C)OOC(C)(C)C)C(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C32H62O8/c1-25(2,3)33-37-29(13,14)20-21-32(19,40-36-28(10,11)12)23-24(31(17,18)39-35-27(7,8)9)22-30(15,16)38-34-26(4,5)6/h24H,22-23H2,1-19H3
InChIKeyVYRWXZFXUTZWOL-UHFFFAOYSA-N
XLogP8.47
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-tert-butylperoxy-4-methylpentan-2-ol
CID 124559678
6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne
CID 161293779
2-tert-butylperoxy-4-hydroperoxy-2-methylpentane
CID 173445434
5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne
CID 18938676
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
3-tert-butyl-2-tert-butylperoxy-2,4,4-trimethylpentane
CID 169087826
2-tert-butylperoxy-2-methylpropan-1-ol
CID 14069529
[2,2,2-Tris(tert-butylperoxy)ethyl]germane
CID 78065470
2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane
CID 175767272
2-tert-butylperoxy-2-methylpropane;hydron
CID 174785331
(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate
CID 23346607
2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
CID 58986388

Frequently Asked Questions

What is the IUPAC name of 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne?
The IUPAC name of 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne (CID 87450014) is 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne.
What is the SMILES notation for 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne?
The canonical SMILES for 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne is CC(C)(C)OOC(C)(C)C#CC(C)(CC(CC(C)(C)OOC(C)(C)C)C(C)(C)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne?
The InChIKey is VYRWXZFXUTZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O8/c1-25(2,3)33-37-29(13,14)20-21-32(19,40-36-28(10,11)12)23-24(31(17,18)39-35-27(7,8)9)22-30(15,16)38-34-26(4,5)6/h24H,22-23H2,1-19H3.
What are the key properties of 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne?
2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne has a molecular weight of 574.84 g/mol, XLogP of 8.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9-tris(tert-butylperoxy)-7-(2-tert-butylperoxypropan-2-yl)-2,5,9-trimethyldec-3-yne is sourced from PubChem (CID 87450014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).