4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one

C13H20O3 — CID 15266135

IUPAC4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC(C)C1(OOC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C13H20O3/c1-10(2)13(16-15-12(3,4)5)8-6-11(14)7-9-13/h6-10H,1-5H3
InChIKeyZAKVDZMBVJGVGD-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.82
Rot. Bonds3

About 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one

4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 15266135) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID15266135
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC(C)C1(OOC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C13H20O3/c1-10(2)13(16-15-12(3,4)5)8-6-11(14)7-9-13/h6-10H,1-5H3
InChIKeyZAKVDZMBVJGVGD-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.82
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-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one
CID 15316945
4-Hydroxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 15322816
(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-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 154723594
4-Buta-2,3-dienoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 162404623
4-Hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 164680602
Cnkdaezlbanakv-uhfffaoysa-
CID 13901592
4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 15266128
(E)-5-methoxy-5,6-dimethylhept-3-en-2-one
CID 87291150
(E)-5-hydroxy-5,6-dimethylhept-3-en-2-one
CID 87291170

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one (CID 15266135) is 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one is CC(C)C1(OOC(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is ZAKVDZMBVJGVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)13(16-15-12(3,4)5)8-6-11(14)7-9-13/h6-10H,1-5H3.
What are the key properties of 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one?
4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15266135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).