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

C20H31NO2 — CID 22019858

IUPAC2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C20H31NO2/c1-9-21(10-2)17(22)13-14-11-15(19(3,4)5)18(23)16(12-14)20(6,7)8/h11-13H,9-10H2,1-8H3
InChIKeyXLUYBJZPUGOPSS-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.31
Rot. Bonds3

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

2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide (PubChem CID 22019858) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide
PubChem CID22019858
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C20H31NO2/c1-9-21(10-2)17(22)13-14-11-15(19(3,4)5)18(23)16(12-14)20(6,7)8/h11-13H,9-10H2,1-8H3
InChIKeyXLUYBJZPUGOPSS-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
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)-N,N-diethylacetamide?
The IUPAC name of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide (CID 22019858) is 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide?
The canonical SMILES for 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide is CCN(CC)C(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide?
The InChIKey is XLUYBJZPUGOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-9-21(10-2)17(22)13-14-11-15(19(3,4)5)18(23)16(12-14)20(6,7)8/h11-13H,9-10H2,1-8H3.
What are the key properties of 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide?
2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N,N-diethylacetamide has a molecular weight of 317.47 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 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)-N,N-diethylacetamide is sourced from PubChem (CID 22019858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).