3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one

C15H23NO2 — CID 123547679

IUPAC3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
SMILESCON=C1C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-14(2,3)10-8-11(15(4,5)6)13(16-18-7)12(17)9-10/h8-9H,1-7H3
InChIKeyNYXVGVIXPAIZND-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.52
Rot. Bonds1

About 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one

3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one (PubChem CID 123547679) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
PubChem CID123547679
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
SMILESCON=C1C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-14(2,3)10-8-11(15(4,5)6)13(16-18-7)12(17)9-10/h8-9H,1-7H3
InChIKeyNYXVGVIXPAIZND-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-Di-tert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 15291331
(Z,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-4-en-3-one
CID 134891931
2,6-Bis(1,1-dimethylethyl)cyclohexa-2,5-diene-1,4-dione, 4-methyloxime
CID 619332
(E,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
CID 100998587
2,4-Ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 73839626
2,4-Ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 85557317
[(3,5-Ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate
CID 88532042
(1Z)-1-cyclohexa-1,5-dien-1-yl-2-imino-1-methoxyimino-5-methylhex-4-en-3-one
CID 89604749
1-[(3Z,4E)-3-methoxyimino-4-(4-methylpentylidene)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropan-1-one
CID 134221507
4-(4-Methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one
CID 174483364
3-tert-butyl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclohexa-3,5-diene-1,2-dione
CID 10704909
(Z,7Z)-7-hydroxyimino-2,2,5,8,8-pentamethylnon-5-en-3-one
CID 11481842

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one (CID 123547679) is 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one is CON=C1C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one?
The InChIKey is NYXVGVIXPAIZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-14(2,3)10-8-11(15(4,5)6)13(16-18-7)12(17)9-10/h8-9H,1-7H3.
What are the key properties of 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one?
3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-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 3,5-ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 123547679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).