2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one

C24H38O3 — CID 10643155

IUPAC2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one
SMILESCCCCC#CC1=CC(OOC(C)(C)C)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C24H38O3/c1-11-12-13-14-15-18-16-24(22(5,6)7,27-26-23(8,9)10)17-19(20(18)25)21(2,3)4/h16-17H,11-13H2,1-10H3
InChIKeyWWZIBKUMURFLMU-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.19
Rot. Bonds4

About 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one

2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one (PubChem CID 10643155) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one
PubChem CID10643155
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one
SMILESCCCCC#CC1=CC(OOC(C)(C)C)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C24H38O3/c1-11-12-13-14-15-18-16-24(22(5,6)7,27-26-23(8,9)10)17-19(20(18)25)21(2,3)4/h16-17H,11-13H2,1-10H3
InChIKeyWWZIBKUMURFLMU-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one (CID 10643155) is 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one is CCCCC#CC1=CC(OOC(C)(C)C)(C(C)(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one?
The InChIKey is WWZIBKUMURFLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-11-12-13-14-15-18-16-24(22(5,6)7,27-26-23(8,9)10)17-19(20(18)25)21(2,3)4/h16-17H,11-13H2,1-10H3.
What are the key properties of 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one?
2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one has a molecular weight of 374.57 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-4-tert-butylperoxy-6-hex-1-ynylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10643155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).