2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane

C19H40O4 — CID 175767272

IUPAC2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane
SMILESCC(C)CC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C19H40O4/c1-15(2)14-19(11,23-21-17(6,7)8)13-12-18(9,10)22-20-16(3,4)5/h15H,12-14H2,1-11H3
InChIKeyAHGRMAQRQSYHTK-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.84
Rot. Bonds9

About 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane

2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane (PubChem CID 175767272) has the molecular formula C19H40O4 and a molecular weight of 332.53 g/mol. Its IUPAC name is 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane.

Molecular Properties

Compound Name2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane
PubChem CID175767272
Molecular FormulaC19H40O4
Molecular Weight332.53 g/mol
Exact Mass332.29
IUPAC Name2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane
SMILESCC(C)CC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C19H40O4/c1-15(2)14-19(11,23-21-17(6,7)8)13-12-18(9,10)22-20-16(3,4)5/h15H,12-14H2,1-11H3
InChIKeyAHGRMAQRQSYHTK-UHFFFAOYSA-N
XLogP5.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,5-bis(tert-butylperoxy)-2,5-dimethyltetradecane
CID 175733054
2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
CID 58986388
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
(2S)-4-tert-butylperoxy-4-methylpentan-2-ol
CID 124559678
[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate
CID 162512300
dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate
CID 88613949
2-tert-butylperoxy-4-hydroperoxy-2-methylpentane
CID 173445434
1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane
CID 22735014
2,5-bis[(1-tert-butylperoxy-2-methylpropan-2-yl)peroxy]-2,5-dimethylhexane
CID 141108710
2-tert-butylperoxy-2-methylheptane
CID 21475586
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
CID 102394219
2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane
CID 126622821

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane?
The IUPAC name of 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane (CID 175767272) is 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane.
What is the SMILES notation for 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane?
The canonical SMILES for 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane is CC(C)CC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane?
The InChIKey is AHGRMAQRQSYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O4/c1-15(2)14-19(11,23-21-17(6,7)8)13-12-18(9,10)22-20-16(3,4)5/h15H,12-14H2,1-11H3.
What are the key properties of 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane?
2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane has a molecular weight of 332.53 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane is sourced from PubChem (CID 175767272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).