2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

C16H23NO2 — CID 19363171

IUPAC2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(C)(C)C1=CC(=CC(N)=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H23NO2/c1-15(2,3)11-7-10(9-13(17)18)8-12(14(11)19)16(4,5)6/h7-9H,1-6H3,(H2,17,18)
InChIKeyGTRWEDKWPPRICT-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.93
Rot. Bonds1

About 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (PubChem CID 19363171) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
PubChem CID19363171
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(C)(C)C1=CC(=CC(N)=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H23NO2/c1-15(2,3)11-7-10(9-13(17)18)8-12(14(11)19)16(4,5)6/h7-9H,1-6H3,(H2,17,18)
InChIKeyGTRWEDKWPPRICT-UHFFFAOYSA-N
XLogP2.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The IUPAC name of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (CID 19363171) is 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The canonical SMILES for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is CC(C)(C)C1=CC(=CC(N)=O)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The InChIKey is GTRWEDKWPPRICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2,3)11-7-10(9-13(17)18)8-12(14(11)19)16(4,5)6/h7-9H,1-6H3,(H2,17,18).
What are the key properties of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide has a molecular weight of 261.37 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is sourced from PubChem (CID 19363171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).