[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate

C28H46O6 — CID 54073529

IUPAC[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCCCC(CC)C(=O)OOC(C)(C)CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H46O6/c1-11-13-14-19(12-2)25(31)33-34-28(9,10)15-16-32-24(30)20-17-21(26(3,4)5)23(29)22(18-20)27(6,7)8/h17-19,29H,11-16H2,1-10H3
InChIKeyMICQXGUKNNHGLG-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.00
Rot. Bonds11

About [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate

[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 54073529) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID54073529
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCCCC(CC)C(=O)OOC(C)(C)CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H46O6/c1-11-13-14-19(12-2)25(31)33-34-28(9,10)15-16-32-24(30)20-17-21(26(3,4)5)23(29)22(18-20)27(6,7)8/h17-19,29H,11-16H2,1-10H3
InChIKeyMICQXGUKNNHGLG-UHFFFAOYSA-N
XLogP7.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
CID 88750299
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
CID 87876925
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
CID 23173050

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate (CID 54073529) is [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate is CCCCC(CC)C(=O)OOC(C)(C)CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is MICQXGUKNNHGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O6/c1-11-13-14-19(12-2)25(31)33-34-28(9,10)15-16-32-24(30)20-17-21(26(3,4)5)23(29)22(18-20)27(6,7)8/h17-19,29H,11-16H2,1-10H3.
What are the key properties of [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate?
[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 478.67 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 54073529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).