2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one

C16H26O4 — CID 134928402

IUPAC2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one
SMILESCOCC1(OO)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H26O4/c1-14(2,3)11-8-16(20-18,10-19-7)9-12(13(11)17)15(4,5)6/h8-9,18H,10H2,1-7H3
InChIKeyFHMCOFYKNYWESU-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.39
Rot. Bonds3

About 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one (PubChem CID 134928402) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one
PubChem CID134928402
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one
SMILESCOCC1(OO)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H26O4/c1-14(2,3)11-8-16(20-18,10-19-7)9-12(13(11)17)15(4,5)6/h8-9,18H,10H2,1-7H3
InChIKeyFHMCOFYKNYWESU-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one (CID 134928402) is 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one is COCC1(OO)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is FHMCOFYKNYWESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2,3)11-8-16(20-18,10-19-7)9-12(13(11)17)15(4,5)6/h8-9,18H,10H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 282.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-hydroperoxy-4-(methoxymethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134928402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).