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

C18H26O3 — CID 22019852

IUPACethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate
SMILESCCOC(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C18H26O3/c1-8-21-15(19)11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-11H,8H2,1-7H3
InChIKeyLKNUTVJHUYBQPK-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.00
Rot. Bonds2

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

ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate (PubChem CID 22019852) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate
PubChem CID22019852
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate
SMILESCCOC(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C18H26O3/c1-8-21-15(19)11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-11H,8H2,1-7H3
InChIKeyLKNUTVJHUYBQPK-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The IUPAC name of ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate (CID 22019852) is ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate.
What is the SMILES notation for ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The canonical SMILES for ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate is CCOC(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The InChIKey is LKNUTVJHUYBQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-8-21-15(19)11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-11H,8H2,1-7H3.
What are the key properties of ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate has a molecular weight of 290.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate is sourced from PubChem (CID 22019852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).