2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one

C17H29NO2Si — CID 88531877

IUPAC2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(=NO[Si](C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H29NO2Si/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18-20-21(7,8)9/h10-11H,1-9H3
InChIKeyFSBMFUGXXYEPCZ-UHFFFAOYSA-N
MW307.51 g/mol
LogP4.72
Rot. Bonds2

About 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one

2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one (PubChem CID 88531877) has the molecular formula C17H29NO2Si and a molecular weight of 307.51 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one
PubChem CID88531877
Molecular FormulaC17H29NO2Si
Molecular Weight307.51 g/mol
Exact Mass307.20
IUPAC Name2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(=NO[Si](C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H29NO2Si/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18-20-21(7,8)9/h10-11H,1-9H3
InChIKeyFSBMFUGXXYEPCZ-UHFFFAOYSA-N
XLogP4.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 73839626
[(3,5-Ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate
CID 88532042
6-[Bis(trimethylsilyl)hydrazinylidene]-2,4-ditert-butylcyclohexa-2,4-dien-1-one
CID 89942734
1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one
CID 134221507
6-[Bis(dimethylsilyl)hydrazinylidene]-2,4-ditert-butylcyclohexa-2,4-dien-1-one
CID 173529151
3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione
CID 10704909
(6Z)-2,4-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 21783330

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one (CID 88531877) is 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(=NO[Si](C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one?
The InChIKey is FSBMFUGXXYEPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2Si/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18-20-21(7,8)9/h10-11H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one?
2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one has a molecular weight of 307.51 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-trimethylsilyloxyiminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 88531877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).