2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one

C15H23NO2 — CID 619332

IUPAC2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one
SMILESCON=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H23NO2/c1-14(2,3)11-8-10(16-18-7)9-12(13(11)17)15(4,5)6/h8-9H,1-7H3
InChIKeyBVMBHCYYKGINTR-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.52
Rot. Bonds1

About 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one (PubChem CID 619332) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one
PubChem CID619332
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one
SMILESCON=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C15H23NO2/c1-14(2,3)11-8-10(16-18-7)9-12(13(11)17)15(4,5)6/h8-9H,1-7H3
InChIKeyBVMBHCYYKGINTR-UHFFFAOYSA-N
XLogP3.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one (CID 619332) is 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one is CON=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one?
The InChIKey is BVMBHCYYKGINTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-14(2,3)11-8-10(16-18-7)9-12(13(11)17)15(4,5)6/h8-9H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one has a molecular weight of 249.35 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methoxyiminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 619332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).