[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

C16H23NO3 — CID 14900559

IUPAC[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H23NO3/c1-10(18)20-17-11-8-12(15(2,3)4)14(19)13(9-11)16(5,6)7/h8-9H,1-7H3
InChIKeyDSHFNFYXJAYBLR-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.43
Rot. Bonds1

About [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 14900559) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID14900559
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H23NO3/c1-10(18)20-17-11-8-12(15(2,3)4)14(19)13(9-11)16(5,6)7/h8-9H,1-7H3
InChIKeyDSHFNFYXJAYBLR-UHFFFAOYSA-N
XLogP3.43
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 14900559) is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is DSHFNFYXJAYBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(18)20-17-11-8-12(15(2,3)4)14(19)13(9-11)16(5,6)7/h8-9H,1-7H3.
What are the key properties of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 277.36 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 14900559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).