4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one

C14H22O3 — CID 15316945

IUPAC4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C14H22O3/c1-12(2,3)14(17-16-13(4,5)6)9-7-11(15)8-10-14/h7-10H,1-6H3
InChIKeyUQDOYCRLDIQLJT-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.21
Rot. Bonds2

About 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one

4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one (PubChem CID 15316945) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one
PubChem CID15316945
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OOC1(C(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C14H22O3/c1-12(2,3)14(17-16-13(4,5)6)9-7-11(15)8-10-14/h7-10H,1-6H3
InChIKeyUQDOYCRLDIQLJT-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(tert-Butylperoxy)-4-methylcyclohexa-2,5-dien-1-one
CID 14172320
4-Tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 15266135
2-Tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
CID 15316943
2-Tert-butyl-4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one
CID 91081867
(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one
CID 101237076
4-Ethyl-4-hydroperoxycyclohexa-2,5-dien-1-one
CID 102293551
4-Hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 164680602
(E)-5,5,6,6-tetramethylhept-3-en-2-one
CID 12612667
4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 15266128
2,4-Ditert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one
CID 87411859
2,5-Cyclohexadien-1-one, 4-(1,1-dimethylethyl)-4-methoxy-
CID 11041318
(E)-6-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 14026095

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one (CID 15316945) is 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one is CC(C)(C)OOC1(C(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one?
The InChIKey is UQDOYCRLDIQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-12(2,3)14(17-16-13(4,5)6)9-7-11(15)8-10-14/h7-10H,1-6H3.
What are the key properties of 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one?
4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one has a molecular weight of 238.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15316945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).