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

C17H25NO — CID 154985607

IUPAC2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one
SMILESC/N=C/C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H25NO/c1-16(2,3)13-10-12(8-9-18-7)11-14(15(13)19)17(4,5)6/h8-11H,1-7H3/b18-9+
InChIKeyZHKRGJPDGCFQFN-GIJQJNRQSA-N
MW259.39 g/mol
LogP4.14
Rot. Bonds1

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

2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one (PubChem CID 154985607) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one
PubChem CID154985607
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one
SMILESC/N=C/C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H25NO/c1-16(2,3)13-10-12(8-9-18-7)11-14(15(13)19)17(4,5)6/h8-11H,1-7H3/b18-9+
InChIKeyZHKRGJPDGCFQFN-GIJQJNRQSA-N
XLogP4.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one (CID 154985607) is 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one is C/N=C/C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is ZHKRGJPDGCFQFN-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H25NO/c1-16(2,3)13-10-12(8-9-18-7)11-14(15(13)19)17(4,5)6/h8-11H,1-7H3/b18-9+.
What are the key properties of 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 259.39 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 154985607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).